N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide

C21H20FN7O — CID 118962189

IUPACN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)cc1F
InChIInChI=1S/C21H20FN7O/c22-18-9-16(3-5-17(18)11-23)14-29-25-13-19(27-29)26-21(30)10-15-4-6-20(24-12-15)28-7-1-2-8-28/h3-6,9,12-13H,1-2,7-8,10,14H2,(H,26,27,30)
InChIKeyMCDLAOHCNVZPOU-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.51
Rot. Bonds6

About N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide

N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (PubChem CID 118962189) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
PubChem CID118962189
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC NameN-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESN#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)cc1F
InChIInChI=1S/C21H20FN7O/c22-18-9-16(3-5-17(18)11-23)14-29-25-13-19(27-29)26-21(30)10-15-4-6-20(24-12-15)28-7-1-2-8-28/h3-6,9,12-13H,1-2,7-8,10,14H2,(H,26,27,30)
InChIKeyMCDLAOHCNVZPOU-UHFFFAOYSA-N
XLogP2.51
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 150763087
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
CID 118962086
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 135259858
2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide
CID 118962082
2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 151050971
2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560675
N-[2-[(3,4-difluorophenyl)methyl]triazol-4-yl]-2-(2-methyl-1H-indol-5-yl)acetamide
CID 118962131
1-(6-piperidin-1-yl-3-pyridinyl)propan-2-one
CID 83888260
2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 151048017
2-(4-nitrophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 34080362
2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide
CID 118962063
N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide
CID 118560311

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The IUPAC name of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (CID 118962189) is N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is N#Cc1ccc(Cn2ncc(NC(=O)Cc3ccc(N4CCCC4)nc3)n2)cc1F.
What is the InChIKey of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The InChIKey is MCDLAOHCNVZPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-18-9-16(3-5-17(18)11-23)14-29-25-13-19(27-29)26-21(30)10-15-4-6-20(24-12-15)28-7-1-2-8-28/h3-6,9,12-13H,1-2,7-8,10,14H2,(H,26,27,30).
What are the key properties of N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide has a molecular weight of 405.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 118962189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).