bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C132H132F6N30O24 — CID 161056964

IUPACbis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCc1cnc(N2CCC(Nc3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N2CC[C@@H](Nc3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1
InChIInChI=1S/6C22H22FN5O4/c2*1-11-6-24-22(25-7-11)27-4-3-13(8-27)26-17-16(23)5-14-18-20(17)32-10-12(2)28(18)9-15(19(14)29)21(30)31;4*1-11-6-24-22(25-7-11)26-13-3-4-27(8-13)18-16(23)5-14-17-20(18)32-10-12(2)28(17)9-15(19(14)29)21(30)31/h2*5-7,9,12-13,26H,3-4,8,10H2,1-2H3,(H,30,31);4*5-7,9,12-13H,3-4,8,10H2,1-2H3,(H,30,31)(H,24,25,26)/t12-,13?;12-,13+;12-,13?;2*12-,13+;12-,13-/m000000/s1
InChIKeyUCWNFGZZTUOXQQ-LZNWWVRNSA-N
MW2636.68 g/mol
LogP15.49
Rot. Bonds24

About bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 161056964) has the molecular formula C132H132F6N30O24 and a molecular weight of 2636.68 g/mol. Its IUPAC name is bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Namebis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID161056964
Molecular FormulaC132H132F6N30O24
Molecular Weight2636.68 g/mol
Exact Mass2634.99
IUPAC Namebis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCc1cnc(N2CCC(Nc3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N2CC[C@@H](Nc3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1
InChIInChI=1S/6C22H22FN5O4/c2*1-11-6-24-22(25-7-11)27-4-3-13(8-27)26-17-16(23)5-14-18-20(17)32-10-12(2)28(18)9-15(19(14)29)21(30)31;4*1-11-6-24-22(25-7-11)26-13-3-4-27(8-13)18-16(23)5-14-17-20(18)32-10-12(2)28(17)9-15(19(14)29)21(30)31/h2*5-7,9,12-13,26H,3-4,8,10H2,1-2H3,(H,30,31);4*5-7,9,12-13H,3-4,8,10H2,1-2H3,(H,30,31)(H,24,25,26)/t12-,13?;12-,13+;12-,13?;2*12-,13+;12-,13-/m000000/s1
InChIKeyUCWNFGZZTUOXQQ-LZNWWVRNSA-N
XLogP15.49
TPSA657.48 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds24
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002636.68
LogP ≤ 515.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Analyze bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 147720243
(2S)-6-[[(3R)-1-(5-aminopyrimidin-2-yl)pyrrolidin-3-yl]amino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486674
(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486716
(2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486675
(2S)-6-[(3R)-3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-N-cyclopentylpyrimidine-2,5-diamine;(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 158897802
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486829
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 161300539
CID 174110764
CID 174110764
7-fluoro-6-(3-hydroxypyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 13060064
(2S)-7-fluoro-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrate
CID 122187695
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 158402259
(2S)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573517

Frequently Asked Questions

What is the IUPAC name of bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 161056964) is bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is Cc1cnc(N2CCC(Nc3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N2CC[C@@H](Nc3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.Cc1cnc(N[C@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)C2)nc1.
What is the InChIKey of bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is UCWNFGZZTUOXQQ-LZNWWVRNSA-N. The full InChI is InChI=1S/6C22H22FN5O4/c2*1-11-6-24-22(25-7-11)27-4-3-13(8-27)26-17-16(23)5-14-18-20(17)32-10-12(2)28(18)9-15(19(14)29)21(30)31;4*1-11-6-24-22(25-7-11)26-13-3-4-27(8-13)18-16(23)5-14-17-20(18)32-10-12(2)28(17)9-15(19(14)29)21(30)31/h2*5-7,9,12-13,26H,3-4,8,10H2,1-2H3,(H,30,31);4*5-7,9,12-13H,3-4,8,10H2,1-2H3,(H,30,31)(H,24,25,26)/t12-,13?;12-,13+;12-,13?;2*12-,13+;12-,13-/m000000/s1.
What are the key properties of bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 2636.68 g/mol, XLogP of 15.49, 24 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 161056964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).