(10S)-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-hexaene-4-carboxylic acid

C30H27ClFN5O4 — CID 129199741

IUPAC(10S)-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-hexaene-4-carboxylic acid
SMILESCc1c(C(=O)NC2CCC[C@H](C)C(=O)Nc3ccc(C(=O)O)cc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F
InChIInChI=1S/C30H27ClFN5O4/c1-16-5-3-7-24(36-29(39)21-15-34-37(17(21)2)26-8-4-6-22(31)27(26)32)25-14-18(11-12-33-25)20-13-19(30(40)41)9-10-23(20)35-28(16)38/h4,6,8-16,24H,3,5,7H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t16-,24?/m0/s1
InChIKeyLKRCXGSEJJPEJW-FXIRQEPWSA-N
MW576.03 g/mol
LogP5.96
Rot. Bonds4

About (10S)-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-hexaene-4-carboxylic acid

(10S)-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-hexaene-4-carboxylic acid (PubChem CID 129199741) has the molecular formula C30H27ClFN5O4 and a molecular weight of 576.03 g/mol. Its IUPAC name is (10S)-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-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name(10S)-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-hexaene-4-carboxylic acid
PubChem CID129199741
Molecular FormulaC30H27ClFN5O4
Molecular Weight576.03 g/mol
Exact Mass575.17
IUPAC Name(10S)-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-hexaene-4-carboxylic acid
SMILESCc1c(C(=O)NC2CCC[C@H](C)C(=O)Nc3ccc(C(=O)O)cc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F
InChIInChI=1S/C30H27ClFN5O4/c1-16-5-3-7-24(36-29(39)21-15-34-37(17(21)2)26-8-4-6-22(31)27(26)32)25-14-18(11-12-33-25)20-13-19(30(40)41)9-10-23(20)35-28(16)38/h4,6,8-16,24H,3,5,7H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t16-,24?/m0/s1
InChIKeyLKRCXGSEJJPEJW-FXIRQEPWSA-N
XLogP5.96
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.03
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (10S)-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-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-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-hexaene-4-carboxylic acid?
The IUPAC name of (10S)-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-hexaene-4-carboxylic acid (CID 129199741) is (10S)-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-hexaene-4-carboxylic acid.
What is the SMILES notation for (10S)-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-hexaene-4-carboxylic acid?
The canonical SMILES for (10S)-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-hexaene-4-carboxylic acid is Cc1c(C(=O)NC2CCC[C@H](C)C(=O)Nc3ccc(C(=O)O)cc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F.
What is the InChIKey of (10S)-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-hexaene-4-carboxylic acid?
The InChIKey is LKRCXGSEJJPEJW-FXIRQEPWSA-N. The full InChI is InChI=1S/C30H27ClFN5O4/c1-16-5-3-7-24(36-29(39)21-15-34-37(17(21)2)26-8-4-6-22(31)27(26)32)25-14-18(11-12-33-25)20-13-19(30(40)41)9-10-23(20)35-28(16)38/h4,6,8-16,24H,3,5,7H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t16-,24?/m0/s1.
What are the key properties of (10S)-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-hexaene-4-carboxylic acid?
(10S)-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-hexaene-4-carboxylic acid has a molecular weight of 576.03 g/mol, XLogP of 5.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-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-hexaene-4-carboxylic acid is sourced from PubChem (CID 129199741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).