tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C26H29FN6O7 — CID 166531511

IUPACtert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C26H29FN6O7/c1-25(2,3)40-24(38)31-16(10-14-4-6-15(27)7-5-14)23(37)32-22-17-8-9-19(33(17)30-13-29-22)26(12-28)21(36)20(35)18(11-34)39-26/h4-9,13,16,18,20-21,34-36H,10-11H2,1-3H3,(H,31,38)(H,29,30,32,37)/t16-,18+,20+,21+,26-/m0/s1
InChIKeyJOIWKIFZDDCOQK-RKQGTSBWSA-N
MW556.55 g/mol
LogP0.77
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 166531511) has the molecular formula C26H29FN6O7 and a molecular weight of 556.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID166531511
Molecular FormulaC26H29FN6O7
Molecular Weight556.55 g/mol
Exact Mass556.21
IUPAC Nametert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C26H29FN6O7/c1-25(2,3)40-24(38)31-16(10-14-4-6-15(27)7-5-14)23(37)32-22-17-8-9-19(33(17)30-13-29-22)26(12-28)21(36)20(35)18(11-34)39-26/h4-9,13,16,18,20-21,34-36H,10-11H2,1-3H3,(H,31,38)(H,29,30,32,37)/t16-,18+,20+,21+,26-/m0/s1
InChIKeyJOIWKIFZDDCOQK-RKQGTSBWSA-N
XLogP0.77
TPSA191.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 166531299
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 166530735
[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 167334676
(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide
CID 167334689
(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile
CID 170107853
[(2R,3S,4R,5R)-5-cyano-2-ethyl-4-hydroxy-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-phenylacetate
CID 170054829
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate
CID 170055047
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-propanoyloxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530845
tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 166531311
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
CID 167258814
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 167257744

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 166531511) is tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is JOIWKIFZDDCOQK-RKQGTSBWSA-N. The full InChI is InChI=1S/C26H29FN6O7/c1-25(2,3)40-24(38)31-16(10-14-4-6-15(27)7-5-14)23(37)32-22-17-8-9-19(33(17)30-13-29-22)26(12-28)21(36)20(35)18(11-34)39-26/h4-9,13,16,18,20-21,34-36H,10-11H2,1-3H3,(H,31,38)(H,29,30,32,37)/t16-,18+,20+,21+,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 556.55 g/mol, XLogP of 0.77, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166531511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).