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

C28H27ClN4O4 — CID 90644385

IUPAC(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
SMILESCOc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H27ClN4O4/c1-37-25-10-6-5-9-20(25)24-16-22(27(34)31-26(28(35)36)17-7-3-2-4-8-17)32-33(24)23-13-14-30-21-15-18(29)11-12-19(21)23/h5-6,9-17,26H,2-4,7-8H2,1H3,(H,31,34)(H,35,36)/t26-/m0/s1
InChIKeyRKURKWRITPPKHJ-SANMLTNESA-N
MW519.00 g/mol
LogP5.51
Rot. Bonds7

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

(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 90644385) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
PubChem CID90644385
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Name(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
SMILESCOc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H27ClN4O4/c1-37-25-10-6-5-9-20(25)24-16-22(27(34)31-26(28(35)36)17-7-3-2-4-8-17)32-33(24)23-13-14-30-21-15-18(29)11-12-19(21)23/h5-6,9-17,26H,2-4,7-8H2,1H3,(H,31,34)(H,35,36)/t26-/m0/s1
InChIKeyRKURKWRITPPKHJ-SANMLTNESA-N
XLogP5.51
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (CID 90644385) is (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is COc1ccccc1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12.
What is the InChIKey of (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
The InChIKey is RKURKWRITPPKHJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-37-25-10-6-5-9-20(25)24-16-22(27(34)31-26(28(35)36)17-7-3-2-4-8-17)32-33(24)23-13-14-30-21-15-18(29)11-12-19(21)23/h5-6,9-17,26H,2-4,7-8H2,1H3,(H,31,34)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 519.00 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(7-chloroquinolin-4-yl)-5-(2-methoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 90644385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).