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

C17H16ClF4N5O — CID 118008588

IUPAC(2R,4R)-N-[[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)[C@H]1C[C@@H](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/t12-,14-;/m1./s1
InChIKeyHTWCUBHRYGCOHT-QMDUSEKHSA-N
MW417.79 g/mol
LogP2.50
Rot. Bonds4

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

(2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118008588) has the molecular formula C17H16ClF4N5O and a molecular weight of 417.79 g/mol. Its IUPAC name is (2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID118008588
Molecular FormulaC17H16ClF4N5O
Molecular Weight417.79 g/mol
Exact Mass417.10
IUPAC Name(2R,4R)-N-[[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)[C@H]1C[C@@H](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/t12-,14-;/m1./s1
InChIKeyHTWCUBHRYGCOHT-QMDUSEKHSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 118008588) is (2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R,4R)-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)[C@H]1C[C@@H](F)CN1.
What is the InChIKey of (2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is HTWCUBHRYGCOHT-QMDUSEKHSA-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/t12-,14-;/m1./s1.
What are the key properties of (2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
(2R,4R)-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 (2R,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118008588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).