4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide

C16H21F3N4O2 — CID 166351758

IUPAC4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)NC2CCN(C(=O)c3cn[nH]c3F)C2)CCC(F)(F)CC1
InChIInChI=1S/C16H21F3N4O2/c1-15(3-5-16(18,19)6-4-15)14(25)21-10-2-7-23(9-10)13(24)11-8-20-22-12(11)17/h8,10H,2-7,9H2,1H3,(H,20,22)(H,21,25)
InChIKeyYDBYVTRUYJFAAQ-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.10
Rot. Bonds3

About 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide

4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide (PubChem CID 166351758) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide
PubChem CID166351758
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)NC2CCN(C(=O)c3cn[nH]c3F)C2)CCC(F)(F)CC1
InChIInChI=1S/C16H21F3N4O2/c1-15(3-5-16(18,19)6-4-15)14(25)21-10-2-7-23(9-10)13(24)11-8-20-22-12(11)17/h8,10H,2-7,9H2,1H3,(H,20,22)(H,21,25)
InChIKeyYDBYVTRUYJFAAQ-UHFFFAOYSA-N
XLogP2.10
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1R,5S)-8-(1-fluorocyclopentanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-pyrazole-4-carboxamide
CID 154773227
N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide
CID 166387075
N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-pyrazole-4-carboxamide
CID 118788060
N-[2-[(2S)-5-oxopyrrolidine-2-carbonyl]-2-azaspiro[4.5]decan-8-yl]-1H-pyrazole-4-carboxamide
CID 167792249
2,2-dimethyl-N-[2-(1H-pyrazole-4-carbonyl)-2-azaspiro[3.4]octan-5-yl]cyclohexane-1-carboxamide
CID 167793103
N-[trans-4-({[(1S)-1-(aminocarbonyl)-2-methylpropyl]amino}carbonyl)cyclohexyl]-1H-pyrazole-4-carboxamide
CID 169411389
rel-(1S,2S,4R)-N-isobutyl-2-(3-methylbutyl)-7-(1H-pyrazol-4-ylcarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170506714
N-[(rel-(2S,5R)-1-(cyclopropylmethyl)-5-{2-[(1-methyl-4-piperidinyl)amino]-2-oxoethyl}-2-pyrrolidinyl)methyl]-1H-pyrazole-4-carboxamide
CID 171387059

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide (CID 166351758) is 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide is CC1(C(=O)NC2CCN(C(=O)c3cn[nH]c3F)C2)CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is YDBYVTRUYJFAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-15(3-5-16(18,19)6-4-15)14(25)21-10-2-7-23(9-10)13(24)11-8-20-22-12(11)17/h8,10H,2-7,9H2,1H3,(H,20,22)(H,21,25).
What are the key properties of 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide?
4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 358.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[1-(5-fluoro-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 166351758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).