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

C19H18F4N6O3 — CID 90343587

IUPAC(3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid
SMILESN#C[C@H]1C(CC(F)(F)F)N(C(=O)O)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H18F4N6O3/c20-10-1-3-11(4-2-10)26-17-13(16(25)30)9-29(27-17)14-5-6-28(18(31)32)15(12(14)8-24)7-19(21,22)23/h1-4,9,12,14-15H,5-7H2,(H2,25,30)(H,26,27)(H,31,32)/t12-,14-,15?/m1/s1
InChIKeyQKBBOEVAURFXBP-QRYBPTEFSA-N
MW454.38 g/mol
LogP3.25
Rot. Bonds5

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

(3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid (PubChem CID 90343587) has the molecular formula C19H18F4N6O3 and a molecular weight of 454.38 g/mol. Its IUPAC name is (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid
PubChem CID90343587
Molecular FormulaC19H18F4N6O3
Molecular Weight454.38 g/mol
Exact Mass454.14
IUPAC Name(3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid
SMILESN#C[C@H]1C(CC(F)(F)F)N(C(=O)O)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H18F4N6O3/c20-10-1-3-11(4-2-10)26-17-13(16(25)30)9-29(27-17)14-5-6-28(18(31)32)15(12(14)8-24)7-19(21,22)23/h1-4,9,12,14-15H,5-7H2,(H2,25,30)(H,26,27)(H,31,32)/t12-,14-,15?/m1/s1
InChIKeyQKBBOEVAURFXBP-QRYBPTEFSA-N
XLogP3.25
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 89464838
(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 90343499
(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-(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
(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)-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 (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid (CID 90343587) is (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid is N#C[C@H]1C(CC(F)(F)F)N(C(=O)O)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid?
The InChIKey is QKBBOEVAURFXBP-QRYBPTEFSA-N. The full InChI is InChI=1S/C19H18F4N6O3/c20-10-1-3-11(4-2-10)26-17-13(16(25)30)9-29(27-17)14-5-6-28(18(31)32)15(12(14)8-24)7-19(21,22)23/h1-4,9,12,14-15H,5-7H2,(H2,25,30)(H,26,27)(H,31,32)/t12-,14-,15?/m1/s1.
What are the key properties of (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid?
(3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid has a molecular weight of 454.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90343587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).