(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide

C20H15ClF6N4O — CID 177383292

IUPAC(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(F)F)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H15ClF6N4O/c1-9-5-13(20(25,26)27)11(7-28)18(29-9)31-8-12(17(23)24)16(31)19(32)30(2)10-3-4-15(22)14(21)6-10/h3-6,12,16-17H,8H2,1-2H3/t12-,16+/m1/s1
InChIKeyZQVWKEMBKZVULK-WBMJQRKESA-N
MW476.81 g/mol
LogP4.81
Rot. Bonds4

About (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide

(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide (PubChem CID 177383292) has the molecular formula C20H15ClF6N4O and a molecular weight of 476.81 g/mol. Its IUPAC name is (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide
PubChem CID177383292
Molecular FormulaC20H15ClF6N4O
Molecular Weight476.81 g/mol
Exact Mass476.08
IUPAC Name(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(F)F)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C20H15ClF6N4O/c1-9-5-13(20(25,26)27)11(7-28)18(29-9)31-8-12(17(23)24)16(31)19(32)30(2)10-3-4-15(22)14(21)6-10/h3-6,12,16-17H,8H2,1-2H3/t12-,16+/m1/s1
InChIKeyZQVWKEMBKZVULK-WBMJQRKESA-N
XLogP4.81
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.81
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
tert-butyl (2S,4S)-2-[(3-chloro-4-fluorophenyl)-methylcarbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2S,4S)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2S,4S)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-methyl-4-phenylmethoxypyrrolidine-2-carboxamide;(2S,4S)-N-(3-chloro-4-fluorophenyl)-N-methyl-4-phenylmethoxypyrrolidine-2-carboxamide;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 167638739
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 175520732
(4S)-N-(3-chloro-4-fluorophenyl)-2-hydroxy-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidine-4-carboxamide
CID 167201479
(2S,4S)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-N-(1H-pyrazol-5-yl)pyrrolidine-2,4-dicarboxamide
CID 168877039
N-(3-chloro-4-fluorophenyl)-2-(hydroxyamino)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxamide
CID 171477839
N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide
CID 171484478
(2S,4S)-4-N-(azetidin-3-yl)-2-N-(3-chloro-4-fluorophenyl)-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide
CID 168877114
(2S,4S)-2-N-(3-chloro-4-fluorophenyl)-4-N-[2-(dimethylamino)ethyl]-2-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2,4-dicarboxamide
CID 168877073
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 75176105
N-(3-chloro-4-fluorophenyl)-4-[(dimethylamino)methyl]-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 165157795
(4S)-N-(3-chloro-4-fluorophenyl)-1-[3-(dimethylamino)propyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 169080939

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide (CID 177383292) is (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide is Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(F)F)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide?
The InChIKey is ZQVWKEMBKZVULK-WBMJQRKESA-N. The full InChI is InChI=1S/C20H15ClF6N4O/c1-9-5-13(20(25,26)27)11(7-28)18(29-9)31-8-12(17(23)24)16(31)19(32)30(2)10-3-4-15(22)14(21)6-10/h3-6,12,16-17H,8H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide?
(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide has a molecular weight of 476.81 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(difluoromethyl)-N-methylazetidine-2-carboxamide is sourced from PubChem (CID 177383292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).