(3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid

C24H23FN6O3 — CID 90343483

IUPAC(3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid
SMILESN#C[C@H]1CCN(C(=O)O)C(Cc2ccccc2)[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H23FN6O3/c25-17-6-8-18(9-7-17)28-23-19(22(27)32)14-31(29-23)21-16(13-26)10-11-30(24(33)34)20(21)12-15-4-2-1-3-5-15/h1-9,14,16,20-21H,10-12H2,(H2,27,32)(H,28,29)(H,33,34)/t16-,20?,21-/m1/s1
InChIKeyPIVBPPQLBKGVCV-PMYDAVCKSA-N
MW462.49 g/mol
LogP3.54
Rot. Bonds6

About (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid

(3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid (PubChem CID 90343483) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid
PubChem CID90343483
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name(3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid
SMILESN#C[C@H]1CCN(C(=O)O)C(Cc2ccccc2)[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H23FN6O3/c25-17-6-8-18(9-7-17)28-23-19(22(27)32)14-31(29-23)21-16(13-26)10-11-30(24(33)34)20(21)12-15-4-2-1-3-5-15/h1-9,14,16,20-21H,10-12H2,(H2,27,32)(H,28,29)(H,33,34)/t16-,20?,21-/m1/s1
InChIKeyPIVBPPQLBKGVCV-PMYDAVCKSA-N
XLogP3.54
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid
CID 89464521
(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
(3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-(2-morpholin-4-ylethyl)piperidine-1-carboxylic acid
CID 90344001
(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
(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
(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-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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid (CID 90343483) is (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid is N#C[C@H]1CCN(C(=O)O)C(Cc2ccccc2)[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid?
The InChIKey is PIVBPPQLBKGVCV-PMYDAVCKSA-N. The full InChI is InChI=1S/C24H23FN6O3/c25-17-6-8-18(9-7-17)28-23-19(22(27)32)14-31(29-23)21-16(13-26)10-11-30(24(33)34)20(21)12-15-4-2-1-3-5-15/h1-9,14,16,20-21H,10-12H2,(H2,27,32)(H,28,29)(H,33,34)/t16-,20?,21-/m1/s1.
What are the key properties of (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid?
(3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid has a molecular weight of 462.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-benzyl-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylic acid is sourced from PubChem (CID 90343483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).