1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C24H31FN6O2 — CID 90343783

IUPAC1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCC(C)(O)C1CC(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)C1
InChIInChI=1S/C24H31FN6O2/c1-24(2,33)17-9-15(10-17)12-30-8-7-16(11-26)21(14-30)31-13-20(22(27)32)23(29-31)28-19-5-3-18(25)4-6-19/h3-6,13,15-17,21,33H,7-10,12,14H2,1-2H3,(H2,27,32)(H,28,29)/t15?,16-,17?,21+/m0/s1
InChIKeyDWXJZOQNQZZIQE-NNXXQBJGSA-N
MW454.55 g/mol
LogP3.05
Rot. Bonds7

About 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90343783) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID90343783
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCC(C)(O)C1CC(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)C1
InChIInChI=1S/C24H31FN6O2/c1-24(2,33)17-9-15(10-17)12-30-8-7-16(11-26)21(14-30)31-13-20(22(27)32)23(29-31)28-19-5-3-18(25)4-6-19/h3-6,13,15-17,21,33H,7-10,12,14H2,1-2H3,(H2,27,32)(H,28,29)/t15?,16-,17?,21+/m0/s1
InChIKeyDWXJZOQNQZZIQE-NNXXQBJGSA-N
XLogP3.05
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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-[(3R,4S)-4-cyano-1-(1,3-oxazol-4-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343804
1-[(4R)-4-cyano-1-(1,3-oxazol-2-ylmethyl)piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89470727
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343663
tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate
CID 89471086
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343860
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
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-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90343783) is 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is CC(C)(O)C1CC(CN2CC[C@@H](C#N)[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)C2)C1.
What is the InChIKey of 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is DWXJZOQNQZZIQE-NNXXQBJGSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-24(2,33)17-9-15(10-17)12-30-8-7-16(11-26)21(14-30)31-13-20(22(27)32)23(29-31)28-19-5-3-18(25)4-6-19/h3-6,13,15-17,21,33H,7-10,12,14H2,1-2H3,(H2,27,32)(H,28,29)/t15?,16-,17?,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).