(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid

C21H25FN6O3 — CID 90343959

IUPAC(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid
SMILESCC(C)CC1[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O
InChIInChI=1S/C21H25FN6O3/c1-12(2)9-18-15(10-23)17(7-8-27(18)21(30)31)28-11-16(19(24)29)20(26-28)25-14-5-3-13(22)4-6-14/h3-6,11-12,15,17-18H,7-9H2,1-2H3,(H2,24,29)(H,25,26)(H,30,31)/t15-,17-,18?/m0/s1
InChIKeyZCZQMDVLVPWRSE-LUIZSJORSA-N
MW428.47 g/mol
LogP3.34
Rot. Bonds6

About (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid

(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid (PubChem CID 90343959) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid
PubChem CID90343959
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid
SMILESCC(C)CC1[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O
InChIInChI=1S/C21H25FN6O3/c1-12(2)9-18-15(10-23)17(7-8-27(18)21(30)31)28-11-16(19(24)29)20(26-28)25-14-5-3-13(22)4-6-14/h3-6,11-12,15,17-18H,7-9H2,1-2H3,(H2,24,29)(H,25,26)(H,30,31)/t15-,17-,18?/m0/s1
InChIKeyZCZQMDVLVPWRSE-LUIZSJORSA-N
XLogP3.34
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid
CID 90344050
4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid
CID 71538137
(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-cyclopropylethyl)piperidine-1-carboxylic acid
CID 90343307
(3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid
CID 90343587
(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 90343499
(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[2-(dimethylamino)ethyl]piperidine-1-carboxylic acid
CID 90343779
4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 90343870
(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid
CID 90343206
(3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-phenylethyl)piperidine-1-carboxylic acid
CID 90343463
4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 89464838
3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid
CID 89464521
(3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid
CID 90343483

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid (CID 90343959) is (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid is CC(C)CC1[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O.
What is the InChIKey of (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid?
The InChIKey is ZCZQMDVLVPWRSE-LUIZSJORSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-12(2)9-18-15(10-23)17(7-8-27(18)21(30)31)28-11-16(19(24)29)20(26-28)25-14-5-3-13(22)4-6-14/h3-6,11-12,15,17-18H,7-9H2,1-2H3,(H2,24,29)(H,25,26)(H,30,31)/t15-,17-,18?/m0/s1.
What are the key properties of (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid?
(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid has a molecular weight of 428.47 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 (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90343959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).