2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C21H17ClF3N7O — CID 118457040

IUPAC2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2ccc(C(=O)N[C@@H]3CCN(c4nc(C(F)F)cc(C#N)c4F)C3)c(Cl)c2)n1
InChIInChI=1S/C21H17ClF3N7O/c1-11-27-10-32(30-11)14-2-3-15(16(22)7-14)21(33)28-13-4-5-31(9-13)20-18(23)12(8-26)6-17(29-20)19(24)25/h2-3,6-7,10,13,19H,4-5,9H2,1H3,(H,28,33)/t13-/m1/s1
InChIKeyXUARNBAGBSFRRV-CYBMUJFWSA-N
MW475.86 g/mol
LogP3.58
Rot. Bonds5

About 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 118457040) has the molecular formula C21H17ClF3N7O and a molecular weight of 475.86 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID118457040
Molecular FormulaC21H17ClF3N7O
Molecular Weight475.86 g/mol
Exact Mass475.11
IUPAC Name2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2ccc(C(=O)N[C@@H]3CCN(c4nc(C(F)F)cc(C#N)c4F)C3)c(Cl)c2)n1
InChIInChI=1S/C21H17ClF3N7O/c1-11-27-10-32(30-11)14-2-3-15(16(22)7-14)21(33)28-13-4-5-31(9-13)20-18(23)12(8-26)6-17(29-20)19(24)25/h2-3,6-7,10,13,19H,4-5,9H2,1H3,(H,28,33)/t13-/m1/s1
InChIKeyXUARNBAGBSFRRV-CYBMUJFWSA-N
XLogP3.58
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3-amino-5-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 159487854
methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
CID 143882054
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
3-[[2-chloro-4-(tetrazol-1-yl)benzoyl]amino]-N-ethylpyrrolidine-1-carboxamide
CID 154803232
N-[1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(2-cyanopyrimidin-5-yl)benzamide
CID 118456889
1-(4-chlorophenyl)-N-[1-(4-cyanophenyl)piperidin-4-yl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 86868650
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
CID 126781803
N-[(3R)-1-(3-amino-4-chloro-5-methyl-1,2-benzoxazol-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide
CID 118457032
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 86783658
2-chloro-N-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-4-fluorobenzamide
CID 98042041
2-chloro-N-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-4-fluorobenzamide
CID 98042040
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-(1-ethyl-5-oxo-1,2,4-triazol-4-yl)benzamide
CID 129098546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 118457040) is 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2ccc(C(=O)N[C@@H]3CCN(c4nc(C(F)F)cc(C#N)c4F)C3)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is XUARNBAGBSFRRV-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17ClF3N7O/c1-11-27-10-32(30-11)14-2-3-15(16(22)7-14)21(33)28-13-4-5-31(9-13)20-18(23)12(8-26)6-17(29-20)19(24)25/h2-3,6-7,10,13,19H,4-5,9H2,1H3,(H,28,33)/t13-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 475.86 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-1-[4-cyano-6-(difluoromethyl)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 118457040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).