(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

C27H23ClF2N4O3 — CID 90644386

IUPAC(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
SMILESO=C(N[C@H](C(=O)O)C1CCCCC1)c1cc(-c2c(F)cccc2F)n(-c2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C27H23ClF2N4O3/c28-16-9-10-17-20(13-16)31-12-11-22(17)34-23(24-18(29)7-4-8-19(24)30)14-21(33-34)26(35)32-25(27(36)37)15-5-2-1-3-6-15/h4,7-15,25H,1-3,5-6H2,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKeyXJSGFYNGKBZELF-VWLOTQADSA-N
MW524.96 g/mol
LogP5.78
Rot. Bonds6

About (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 90644386) has the molecular formula C27H23ClF2N4O3 and a molecular weight of 524.96 g/mol. Its IUPAC name is (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
PubChem CID90644386
Molecular FormulaC27H23ClF2N4O3
Molecular Weight524.96 g/mol
Exact Mass524.14
IUPAC Name(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
SMILESO=C(N[C@H](C(=O)O)C1CCCCC1)c1cc(-c2c(F)cccc2F)n(-c2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C27H23ClF2N4O3/c28-16-9-10-17-20(13-16)31-12-11-22(17)34-23(24-18(29)7-4-8-19(24)30)14-21(33-34)26(35)32-25(27(36)37)15-5-2-1-3-6-15/h4,7-15,25H,1-3,5-6H2,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKeyXJSGFYNGKBZELF-VWLOTQADSA-N
XLogP5.78
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (CID 90644386) is (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc(-c2c(F)cccc2F)n(-c2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The InChIKey is XJSGFYNGKBZELF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23ClF2N4O3/c28-16-9-10-17-20(13-16)31-12-11-22(17)34-23(24-18(29)7-4-8-19(24)30)14-21(33-34)26(35)32-25(27(36)37)15-5-2-1-3-6-15/h4,7-15,25H,1-3,5-6H2,(H,32,35)(H,36,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 524.96 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 90644386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).