3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid

C22H25FN6O3 — CID 89464521

IUPAC3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid
SMILESCC1(CC2C(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C(C#N)CCN2C(=O)O)CC1
InChIInChI=1S/C22H25FN6O3/c1-22(7-8-22)10-17-18(13(11-24)6-9-28(17)21(31)32)29-12-16(19(25)30)20(27-29)26-15-4-2-14(23)3-5-15/h2-5,12-13,17-18H,6-10H2,1H3,(H2,25,30)(H,26,27)(H,31,32)
InChIKeyLMLDSDJCMBNWAK-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.49
Rot. Bonds6

About 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid

3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid (PubChem CID 89464521) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid
PubChem CID89464521
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid
SMILESCC1(CC2C(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C(C#N)CCN2C(=O)O)CC1
InChIInChI=1S/C22H25FN6O3/c1-22(7-8-22)10-17-18(13(11-24)6-9-28(17)21(31)32)29-12-16(19(25)30)20(27-29)26-15-4-2-14(23)3-5-15/h2-5,12-13,17-18H,6-10H2,1H3,(H2,25,30)(H,26,27)(H,31,32)
InChIKeyLMLDSDJCMBNWAK-UHFFFAOYSA-N
XLogP3.49
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]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,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid
CID 90343483
(3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2,2-difluoro-3-hydroxypropyl)piperidine-1-carboxylic acid
CID 152693760
(3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-1-carboxylic acid
CID 90343766
(3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid
CID 90344001
[1-(cyanomethyl)cyclopropyl] 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-methylpiperidine-1-carboxylate
CID 162116306
(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid
CID 90343959
(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methylpropyl)piperidine-1-carboxylic acid
CID 90344050
(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 90343499
4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 90343870
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid (CID 89464521) is 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid is CC1(CC2C(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C(C#N)CCN2C(=O)O)CC1.
What is the InChIKey of 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid?
The InChIKey is LMLDSDJCMBNWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-22(7-8-22)10-17-18(13(11-24)6-9-28(17)21(31)32)29-12-16(19(25)30)20(27-29)26-15-4-2-14(23)3-5-15/h2-5,12-13,17-18H,6-10H2,1H3,(H2,25,30)(H,26,27)(H,31,32).
What are the key properties of 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid?
3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid has a molecular weight of 440.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 89464521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).