N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C17H16ClF4N5O — CID 118008586

IUPACN-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N#Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(F)CN1
InChIInChI=1S/C17H15F4N5O.ClH/c18-12-5-14(23-8-12)16(27)24-7-10-9-26(25-15(10)6-22)13-3-1-11(2-4-13)17(19,20)21;/h1-4,9,12,14,23H,5,7-8H2,(H,24,27);1H
InChIKeyHTWCUBHRYGCOHT-UHFFFAOYSA-N
MW417.79 g/mol
LogP2.50
Rot. Bonds4

About N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118008586) has the molecular formula C17H16ClF4N5O and a molecular weight of 417.79 g/mol. Its IUPAC name is N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID118008586
Molecular FormulaC17H16ClF4N5O
Molecular Weight417.79 g/mol
Exact Mass417.10
IUPAC NameN-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N#Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(F)CN1
InChIInChI=1S/C17H15F4N5O.ClH/c18-12-5-14(23-8-12)16(27)24-7-10-9-26(25-15(10)6-22)13-3-1-11(2-4-13)17(19,20)21;/h1-4,9,12,14,23H,5,7-8H2,(H,24,27);1H
InChIKeyHTWCUBHRYGCOHT-UHFFFAOYSA-N
XLogP2.50
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 168272590
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-(3,4-difluorophenyl)acetamide
CID 168281944
N-(4-cyanophenyl)-2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
CID 168294559
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1H-pyrazol-1-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895811
1-[3-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-2-pyrrolidinone
CID 16191024
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-(4-methylphenyl)acetamide
CID 168281845
N-(3-cyano-4-fluorophenyl)-2-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide
CID 168289185
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-pyrazol-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430716
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430861
US11236046, Example 50
CID 118019654
US11236046, Example 18
CID 118019731
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-fluoropyrazol-1-yl)cyclobutane-1-carboxamide
CID 146513794

Frequently Asked Questions

What is the IUPAC name of N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 118008586) is N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is Cl.N#Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)C1CC(F)CN1.
What is the InChIKey of N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is HTWCUBHRYGCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N5O.ClH/c18-12-5-14(23-8-12)16(27)24-7-10-9-26(25-15(10)6-22)13-3-1-11(2-4-13)17(19,20)21;/h1-4,9,12,14,23H,5,7-8H2,(H,24,27);1H.
What are the key properties of N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 417.79 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118008586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).