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

C26H27FN6O3 — CID 89464838

IUPAC4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid
SMILESN#CC1C(CCCc2ccccc2)N(C(=O)O)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C26H27FN6O3/c27-18-9-11-19(12-10-18)30-25-21(24(29)34)16-33(31-25)23-13-14-32(26(35)36)22(20(23)15-28)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,16,20,22-23H,4,7-8,13-14H2,(H2,29,34)(H,30,31)(H,35,36)
InChIKeyIQKJNSFZYGDKPW-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.32
Rot. Bonds8

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

4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid (PubChem CID 89464838) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid
PubChem CID89464838
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid
SMILESN#CC1C(CCCc2ccccc2)N(C(=O)O)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C26H27FN6O3/c27-18-9-11-19(12-10-18)30-25-21(24(29)34)16-33(31-25)23-13-14-32(26(35)36)22(20(23)15-28)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,16,20,22-23H,4,7-8,13-14H2,(H2,29,34)(H,30,31)(H,35,36)
InChIKeyIQKJNSFZYGDKPW-UHFFFAOYSA-N
XLogP4.32
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-phenylethyl)piperidine-1-carboxylic acid
CID 90343463
(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,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[2-(dimethylamino)ethyl]piperidine-1-carboxylic acid
CID 90343779
(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
(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
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-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid
CID 90343206
(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

Frequently Asked Questions

What is the IUPAC name of 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid (CID 89464838) is 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid is N#CC1C(CCCc2ccccc2)N(C(=O)O)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid?
The InChIKey is IQKJNSFZYGDKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c27-18-9-11-19(12-10-18)30-25-21(24(29)34)16-33(31-25)23-13-14-32(26(35)36)22(20(23)15-28)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,16,20,22-23H,4,7-8,13-14H2,(H2,29,34)(H,30,31)(H,35,36).
What are the key properties of 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid?
4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid has a molecular weight of 490.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(3-phenylpropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 89464838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).