(2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C18H19ClF4N4O — CID 122439672

IUPAC(2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2)cc1-c1ccc(C(F)(F)F)nc1.Cl
InChIInChI=1S/C18H18F4N4O.ClH/c1-10-6-23-13(9-26-17(27)15-4-12(19)8-24-15)5-14(10)11-2-3-16(25-7-11)18(20,21)22;/h2-3,5-7,12,15,24H,4,8-9H2,1H3,(H,26,27);1H/t12-,15+;/m1./s1
InChIKeyVMLOCQMNKXOYJR-YLCXCWDSSA-N
MW418.82 g/mol
LogP3.21
Rot. Bonds4

About (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 122439672) has the molecular formula C18H19ClF4N4O and a molecular weight of 418.82 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID122439672
Molecular FormulaC18H19ClF4N4O
Molecular Weight418.82 g/mol
Exact Mass418.12
IUPAC Name(2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2)cc1-c1ccc(C(F)(F)F)nc1.Cl
InChIInChI=1S/C18H18F4N4O.ClH/c1-10-6-23-13(9-26-17(27)15-4-12(19)8-24-15)5-14(10)11-2-3-16(25-7-11)18(20,21)22;/h2-3,5-7,12,15,24H,4,8-9H2,1H3,(H,26,27);1H/t12-,15+;/m1./s1
InChIKeyVMLOCQMNKXOYJR-YLCXCWDSSA-N
XLogP3.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 122439627
(2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 118008033
tert-butyl (2S,4R)-4-fluoro-2-[3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;dihydrochloride
CID 157391641
(2S,4R)-4-fluoro-N-[[2-methyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118008072
(2R,4R)-4-fluoro-N-[[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 118008157
(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122439705
tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019814
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 147370771
4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123228432
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
CID 157130932
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826755
4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826124

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 122439672) is (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2)cc1-c1ccc(C(F)(F)F)nc1.Cl.
What is the InChIKey of (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is VMLOCQMNKXOYJR-YLCXCWDSSA-N. The full InChI is InChI=1S/C18H18F4N4O.ClH/c1-10-6-23-13(9-26-17(27)15-4-12(19)8-24-15)5-14(10)11-2-3-16(25-7-11)18(20,21)22;/h2-3,5-7,12,15,24H,4,8-9H2,1H3,(H,26,27);1H/t12-,15+;/m1./s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 418.82 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 122439672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).