(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide

C19H15F5N4O — CID 175520732

IUPAC(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2C(=O)Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C19H15F5N4O/c1-10-7-13(19(22,23)24)12(9-25)17(26-10)28-6-2-3-16(28)18(29)27-11-4-5-14(20)15(21)8-11/h4-5,7-8,16H,2-3,6H2,1H3,(H,27,29)/t16-/m0/s1
InChIKeyKZTZFUYZZQMSNW-INIZCTEOSA-N
MW410.35 g/mol
LogP4.17
Rot. Bonds3

About (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide

(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide (PubChem CID 175520732) has the molecular formula C19H15F5N4O and a molecular weight of 410.35 g/mol. Its IUPAC name is (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
PubChem CID175520732
Molecular FormulaC19H15F5N4O
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2C(=O)Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C19H15F5N4O/c1-10-7-13(19(22,23)24)12(9-25)17(26-10)28-6-2-3-16(28)18(29)27-11-4-5-14(20)15(21)8-11/h4-5,7-8,16H,2-3,6H2,1H3,(H,27,29)/t16-/m0/s1
InChIKeyKZTZFUYZZQMSNW-INIZCTEOSA-N
XLogP4.17
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-[(2S)-2-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 172555062
1-(4-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 75218836
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(propanoylamino)-2-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
CID 175520723
1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-N-[3-[6-(prop-2-enoylamino)pyrimidin-4-yl]prop-2-ynyl]pyrrolidine-2-carboxamide
CID 175520712
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-[3-[5-(prop-2-enoylamino)-3-pyridinyl]prop-2-ynyl]pyrrolidine-2-carboxamide
CID 175520705
1-(cyclohexanecarbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 55741414
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 171783019
1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 175589738
(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide
CID 177383292
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 75176105
1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-2-carboxamide
CID 78965989
(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide
CID 177383290

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide (CID 175520732) is (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide is Cc1cc(C(F)(F)F)c(C#N)c(N2CCC[C@H]2C(=O)Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is KZTZFUYZZQMSNW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15F5N4O/c1-10-7-13(19(22,23)24)12(9-25)17(26-10)28-6-2-3-16(28)18(29)27-11-4-5-14(20)15(21)8-11/h4-5,7-8,16H,2-3,6H2,1H3,(H,27,29)/t16-/m0/s1.
What are the key properties of (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide?
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 410.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175520732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).