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

C20H23FN6O4 — CID 90343499

IUPAC(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
SMILESCOCCC1[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O
InChIInChI=1S/C20H23FN6O4/c1-31-9-7-16-14(10-22)17(6-8-26(16)20(29)30)27-11-15(18(23)28)19(25-27)24-13-4-2-12(21)3-5-13/h2-5,11,14,16-17H,6-9H2,1H3,(H2,23,28)(H,24,25)(H,29,30)/t14-,16?,17+/m1/s1
InChIKeyXKHAGTUQDJGEJY-AQYZNVCMSA-N
MW430.44 g/mol
LogP2.33
Rot. Bonds7

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

(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid (PubChem CID 90343499) has the molecular formula C20H23FN6O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
PubChem CID90343499
Molecular FormulaC20H23FN6O4
Molecular Weight430.44 g/mol
Exact Mass430.18
IUPAC Name(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid
SMILESCOCCC1[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O
InChIInChI=1S/C20H23FN6O4/c1-31-9-7-16-14(10-22)17(6-8-26(16)20(29)30)27-11-15(18(23)28)19(25-27)24-13-4-2-12(21)3-5-13/h2-5,11,14,16-17H,6-9H2,1H3,(H2,23,28)(H,24,25)(H,29,30)/t14-,16?,17+/m1/s1
InChIKeyXKHAGTUQDJGEJY-AQYZNVCMSA-N
XLogP2.33
TPSA146.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-cyclopropylethyl)piperidine-1-carboxylic acid
CID 90343307
(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-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
(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-(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
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-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carboxylic acid
CID 90343206
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
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,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid (CID 90343499) is (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid is COCCC1[C@@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN1C(=O)O.
What is the InChIKey of (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid?
The InChIKey is XKHAGTUQDJGEJY-AQYZNVCMSA-N. The full InChI is InChI=1S/C20H23FN6O4/c1-31-9-7-16-14(10-22)17(6-8-26(16)20(29)30)27-11-15(18(23)28)19(25-27)24-13-4-2-12(21)3-5-13/h2-5,11,14,16-17H,6-9H2,1H3,(H2,23,28)(H,24,25)(H,29,30)/t14-,16?,17+/m1/s1.
What are the key properties of (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid?
(3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyano-2-(2-methoxyethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90343499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).