(10S)-14-[[1-(2-fluoro-3-methylphenyl)-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

C31H30FN5O4 — CID 144528083

IUPAC(10S)-14-[[1-(2-fluoro-3-methylphenyl)-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
SMILESCc1cccc(-n2ncc(C(=O)NC3CCC[C@H](C)C(=O)Nc4ccc(C(=O)O)cc4-c4ccnc3c4)c2C)c1F
InChIInChI=1S/C31H30FN5O4/c1-17-6-5-9-27(28(17)32)37-19(3)23(16-34-37)30(39)36-25-8-4-7-18(2)29(38)35-24-11-10-21(31(40)41)14-22(24)20-12-13-33-26(25)15-20/h5-6,9-16,18,25H,4,7-8H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t18-,25?/m0/s1
InChIKeyDXFIIWCAHIUEIW-CPFIQGLUSA-N
MW555.61 g/mol
LogP5.62
Rot. Bonds4

About (10S)-14-[[1-(2-fluoro-3-methylphenyl)-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-(2-fluoro-3-methylphenyl)-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 144528083) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is (10S)-14-[[1-(2-fluoro-3-methylphenyl)-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-(2-fluoro-3-methylphenyl)-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 CID144528083
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Name(10S)-14-[[1-(2-fluoro-3-methylphenyl)-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
SMILESCc1cccc(-n2ncc(C(=O)NC3CCC[C@H](C)C(=O)Nc4ccc(C(=O)O)cc4-c4ccnc3c4)c2C)c1F
InChIInChI=1S/C31H30FN5O4/c1-17-6-5-9-27(28(17)32)37-19(3)23(16-34-37)30(39)36-25-8-4-7-18(2)29(38)35-24-11-10-21(31(40)41)14-22(24)20-12-13-33-26(25)15-20/h5-6,9-16,18,25H,4,7-8H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t18-,25?/m0/s1
InChIKeyDXFIIWCAHIUEIW-CPFIQGLUSA-N
XLogP5.62
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (10S)-14-[[1-(2-fluoro-3-methylphenyl)-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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Related Compounds

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CID 118737587

Frequently Asked Questions

What is the IUPAC name of (10S)-14-[[1-(2-fluoro-3-methylphenyl)-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-(2-fluoro-3-methylphenyl)-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 144528083) is (10S)-14-[[1-(2-fluoro-3-methylphenyl)-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-(2-fluoro-3-methylphenyl)-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-(2-fluoro-3-methylphenyl)-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 Cc1cccc(-n2ncc(C(=O)NC3CCC[C@H](C)C(=O)Nc4ccc(C(=O)O)cc4-c4ccnc3c4)c2C)c1F.
What is the InChIKey of (10S)-14-[[1-(2-fluoro-3-methylphenyl)-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 DXFIIWCAHIUEIW-CPFIQGLUSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-17-6-5-9-27(28(17)32)37-19(3)23(16-34-37)30(39)36-25-8-4-7-18(2)29(38)35-24-11-10-21(31(40)41)14-22(24)20-12-13-33-26(25)15-20/h5-6,9-16,18,25H,4,7-8H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t18-,25?/m0/s1.
What are the key properties of (10S)-14-[[1-(2-fluoro-3-methylphenyl)-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-(2-fluoro-3-methylphenyl)-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 555.61 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-14-[[1-(2-fluoro-3-methylphenyl)-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 144528083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).