1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C23H29FN6O2 — CID 90343860

IUPAC1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@H]1CN(CCC2CCOCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H29FN6O2/c24-18-1-3-19(4-2-18)27-23-20(22(26)31)15-30(28-23)21-6-10-29(14-17(21)13-25)9-5-16-7-11-32-12-8-16/h1-4,15-17,21H,5-12,14H2,(H2,26,31)(H,27,28)/t17-,21+/m0/s1
InChIKeySZQNTAVHCWBUQO-LAUBAEHRSA-N
MW440.52 g/mol
LogP3.07
Rot. Bonds7

About 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90343860) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90343860
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#C[C@H]1CN(CCC2CCOCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H29FN6O2/c24-18-1-3-19(4-2-18)27-23-20(22(26)31)15-30(28-23)21-6-10-29(14-17(21)13-25)9-5-16-7-11-32-12-8-16/h1-4,15-17,21H,5-12,14H2,(H2,26,31)(H,27,28)/t17-,21+/m0/s1
InChIKeySZQNTAVHCWBUQO-LAUBAEHRSA-N
XLogP3.07
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 129199253
1-[(3R,4S)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343530
1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343595
1-[(3R,4R)-3-cyano-1-(pyridazin-3-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90344002
1-[(3S,4S)-3-cyano-1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343922
1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343235
(1-methylpiperidin-4-yl)methyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343039
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90348928
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90343860) is 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#C[C@H]1CN(CCC2CCOCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is SZQNTAVHCWBUQO-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H29FN6O2/c24-18-1-3-19(4-2-18)27-23-20(22(26)31)15-30(28-23)21-6-10-29(14-17(21)13-25)9-5-16-7-11-32-12-8-16/h1-4,15-17,21H,5-12,14H2,(H2,26,31)(H,27,28)/t17-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).