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

C22H27FN6O3 — CID 71538137

IUPAC4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)CC1C(C#N)C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O
InChIInChI=1S/C22H27FN6O3/c1-22(2,3)10-18-15(11-24)17(8-9-28(18)21(31)32)29-12-16(19(25)30)20(27-29)26-14-6-4-13(23)5-7-14/h4-7,12,15,17-18H,8-10H2,1-3H3,(H2,25,30)(H,26,27)(H,31,32)
InChIKeySCPMOEABEXPQCI-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.73
Rot. Bonds5

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

4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid (PubChem CID 71538137) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid
PubChem CID71538137
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)CC1C(C#N)C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O
InChIInChI=1S/C22H27FN6O3/c1-22(2,3)10-18-15(11-24)17(8-9-28(18)21(31)32)29-12-16(19(25)30)20(27-29)26-14-6-4-13(23)5-7-14/h4-7,12,15,17-18H,8-10H2,1-3H3,(H2,25,30)(H,26,27)(H,31,32)
InChIKeySCPMOEABEXPQCI-UHFFFAOYSA-N
XLogP3.73
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-cyclopropylethyl)piperidine-1-carboxylic acid
CID 90343307
(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,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,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
(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-(2,2-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-(2,2-dimethylpropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid (CID 71538137) is 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid is CC(C)(C)CC1C(C#N)C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O.
What is the InChIKey of 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid?
The InChIKey is SCPMOEABEXPQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-22(2,3)10-18-15(11-24)17(8-9-28(18)21(31)32)29-12-16(19(25)30)20(27-29)26-14-6-4-13(23)5-7-14/h4-7,12,15,17-18H,8-10H2,1-3H3,(H2,25,30)(H,26,27)(H,31,32).
What are the key properties of 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid?
4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2-dimethylpropyl)piperidine-1-carboxylic acid has a molecular weight of 442.50 g/mol, XLogP of 3.73, 5 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-(2,2-dimethylpropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 71538137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).