1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate

C129H128Cl4F7N23O14 — CID 157222643

IUPAC1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate
SMILESC.CCC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.CCC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.CCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2cc(=O)[nH]1
InChIInChI=1S/3C32H31ClF2N6O3.C32H31ClFN5O5.CH4/c3*1-4-29(42)38-19-11-12-20-21-14-27(36-16-24(21)34)25(9-5-7-17(2)31(43)40-26(20)13-19)39-32(44)22-15-37-41(18(22)3)28-10-6-8-23(33)30(28)35;1-17-6-4-8-24(37-32(43)22-16-35-39(18(22)2)27-9-5-7-23(33)30(27)34)26-14-20(15-28(40)36-26)21-11-10-19(13-29(41)44-3)12-25(21)38-31(17)42;/h3*6,8,10-17,25H,4-5,7,9H2,1-3H3,(H,38,42)(H,39,44)(H,40,43);5,7,9-12,14-17,24H,4,6,8,13H2,1-3H3,(H,36,40)(H,37,43)(H,38,42);1H4/t17?,25-;17-,25+;17-,25-;17-,24+;/m0101./s1
InChIKeyATECPSBMSPQYOB-LJLRPLNESA-N
MW2499.39 g/mol
LogP26.17
Rot. Bonds20

About 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate

1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate (PubChem CID 157222643) has the molecular formula C129H128Cl4F7N23O14 and a molecular weight of 2499.39 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate
PubChem CID157222643
Molecular FormulaC129H128Cl4F7N23O14
Molecular Weight2499.39 g/mol
Exact Mass2495.87
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate
SMILESC.CCC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.CCC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.CCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2cc(=O)[nH]1
InChIInChI=1S/3C32H31ClF2N6O3.C32H31ClFN5O5.CH4/c3*1-4-29(42)38-19-11-12-20-21-14-27(36-16-24(21)34)25(9-5-7-17(2)31(43)40-26(20)13-19)39-32(44)22-15-37-41(18(22)3)28-10-6-8-23(33)30(28)35;1-17-6-4-8-24(37-32(43)22-16-35-39(18(22)2)27-9-5-7-23(33)30(27)34)26-14-20(15-28(40)36-26)21-11-10-19(13-29(41)44-3)12-25(21)38-31(17)42;/h3*6,8,10-17,25H,4-5,7,9H2,1-3H3,(H,38,42)(H,39,44)(H,40,43);5,7,9-12,14-17,24H,4,6,8,13H2,1-3H3,(H,36,40)(H,37,43)(H,38,42);1H4/t17?,25-;17-,25+;17-,25-;17-,24+;/m0101./s1
InChIKeyATECPSBMSPQYOB-LJLRPLNESA-N
XLogP26.17
TPSA489.21 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002499.39
LogP ≤ 526.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 146748246
methyl 2-[(14S)-14-[2-(3-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-5-yl]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 147045426
methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 147048045
methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 148544239
methyl 2-[(10S,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 148907187
methyl 2-[(10R,14S)-18-chloro-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,17-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 148907188
methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
CID 149296382
methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
CID 149296383
fluoromethyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
CID 149579535
methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 152790707
methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 153130840
methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate
CID 160493665

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate (CID 157222643) is 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate is C.CCC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.CCC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.CCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2c(F)cn1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2cc(=O)[nH]1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate?
The InChIKey is ATECPSBMSPQYOB-LJLRPLNESA-N. The full InChI is InChI=1S/3C32H31ClF2N6O3.C32H31ClFN5O5.CH4/c3*1-4-29(42)38-19-11-12-20-21-14-27(36-16-24(21)34)25(9-5-7-17(2)31(43)40-26(20)13-19)39-32(44)22-15-37-41(18(22)3)28-10-6-8-23(33)30(28)35;1-17-6-4-8-24(37-32(43)22-16-35-39(18(22)2)27-9-5-7-23(33)30(27)34)26-14-20(15-28(40)36-26)21-11-10-19(13-29(41)44-3)12-25(21)38-31(17)42;/h3*6,8,10-17,25H,4-5,7,9H2,1-3H3,(H,38,42)(H,39,44)(H,40,43);5,7,9-12,14-17,24H,4,6,8,13H2,1-3H3,(H,36,40)(H,37,43)(H,38,42);1H4/t17?,25-;17-,25+;17-,25-;17-,24+;/m0101./s1.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate?
1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate has a molecular weight of 2499.39 g/mol, XLogP of 26.17, 20 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-[(10R,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(10S,14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(14S)-18-fluoro-10-methyl-9-oxo-5-(propanoylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-5-methylpyrazole-4-carboxamide;methane;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9,17-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19)-pentaen-5-yl]acetate is sourced from PubChem (CID 157222643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).