2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid

C21H25N5O3 — CID 89471418

IUPAC2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C21H25N5O3/c1-21(2,20(28)29)14-7-9-15(10-8-14)24-19-16(18(23)27)12-26(25-19)17-6-4-3-5-13(17)11-22/h7-10,12-13,17H,3-6H2,1-2H3,(H2,23,27)(H,24,25)(H,28,29)/t13-,17+/m1/s1
InChIKeyHOMAJRFFAOZJQW-DYVFJYSZSA-N
MW395.46 g/mol
LogP3.34
Rot. Bonds6

About 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid

2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 89471418) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
PubChem CID89471418
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C21H25N5O3/c1-21(2,20(28)29)14-7-9-15(10-8-14)24-19-16(18(23)27)12-26(25-19)17-6-4-3-5-13(17)11-22/h7-10,12-13,17H,3-6H2,1-2H3,(H2,23,27)(H,24,25)(H,28,29)/t13-,17+/m1/s1
InChIKeyHOMAJRFFAOZJQW-DYVFJYSZSA-N
XLogP3.34
TPSA134.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid (CID 89471418) is 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is HOMAJRFFAOZJQW-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-21(2,20(28)29)14-7-9-15(10-8-14)24-19-16(18(23)27)12-26(25-19)17-6-4-3-5-13(17)11-22/h7-10,12-13,17H,3-6H2,1-2H3,(H2,23,27)(H,24,25)(H,28,29)/t13-,17+/m1/s1.
What are the key properties of 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid?
2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 89471418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).