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

C24H30FN7O3 — CID 90343206

IUPAC(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid
SMILESCN1CCC(CC2[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CCN2C(=O)O)CC1
InChIInChI=1S/C24H30FN7O3/c1-30-9-6-15(7-10-30)12-21-18(13-26)20(8-11-31(21)24(34)35)32-14-19(22(27)33)23(29-32)28-17-4-2-16(25)3-5-17/h2-5,14-15,18,20-21H,6-12H2,1H3,(H2,27,33)(H,28,29)(H,34,35)/t18-,20+,21?/m0/s1
InChIKeyRMQVOJMHGKUECL-PALXJHBUSA-N
MW483.55 g/mol
LogP3.03
Rot. Bonds6

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

(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 90343206) has the molecular formula C24H30FN7O3 and a molecular weight of 483.55 g/mol. Its IUPAC name is (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid
PubChem CID90343206
Molecular FormulaC24H30FN7O3
Molecular Weight483.55 g/mol
Exact Mass483.24
IUPAC Name(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid
SMILESCN1CCC(CC2[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CCN2C(=O)O)CC1
InChIInChI=1S/C24H30FN7O3/c1-30-9-6-15(7-10-30)12-21-18(13-26)20(8-11-31(21)24(34)35)32-14-19(22(27)33)23(29-32)28-17-4-2-16(25)3-5-17/h2-5,14-15,18,20-21H,6-12H2,1H3,(H2,27,33)(H,28,29)(H,34,35)/t18-,20+,21?/m0/s1
InChIKeyRMQVOJMHGKUECL-PALXJHBUSA-N
XLogP3.03
TPSA140.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(2,2-dimethylpropyl)piperidine-1-carboxylic acid
CID 71538137
(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
(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
(1-methylpiperidin-4-yl)methyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343039
3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid
CID 89464521

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of (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) is (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid is CN1CCC(CC2[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CCN2C(=O)O)CC1.
What is the InChIKey of (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is RMQVOJMHGKUECL-PALXJHBUSA-N. The full InChI is InChI=1S/C24H30FN7O3/c1-30-9-6-15(7-10-30)12-21-18(13-26)20(8-11-31(21)24(34)35)32-14-19(22(27)33)23(29-32)28-17-4-2-16(25)3-5-17/h2-5,14-15,18,20-21H,6-12H2,1H3,(H2,27,33)(H,28,29)(H,34,35)/t18-,20+,21?/m0/s1.
What are the key properties of (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid?
(3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 483.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90343206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).