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

C21H20FN7O — CID 150763087

IUPAC2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESN#Cc1ccc(Cn2ncc(C(C(N)=O)c3ccc(N4CCCC4)nc3)n2)cc1F
InChIInChI=1S/C21H20FN7O/c22-17-9-14(3-4-15(17)10-23)13-29-26-12-18(27-29)20(21(24)30)16-5-6-19(25-11-16)28-7-1-2-8-28/h3-6,9,11-12,20H,1-2,7-8,13H2,(H2,24,30)
InChIKeyJYGCNOCMIZDKBN-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.95
Rot. Bonds6

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

2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (PubChem CID 150763087) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
PubChem CID150763087
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESN#Cc1ccc(Cn2ncc(C(C(N)=O)c3ccc(N4CCCC4)nc3)n2)cc1F
InChIInChI=1S/C21H20FN7O/c22-17-9-14(3-4-15(17)10-23)13-29-26-12-18(27-29)20(21(24)30)16-5-6-19(25-11-16)28-7-1-2-8-28/h3-6,9,11-12,20H,1-2,7-8,13H2,(H2,24,30)
InChIKeyJYGCNOCMIZDKBN-UHFFFAOYSA-N
XLogP1.95
TPSA113.72 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 ≤ 51.95
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-(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 151050971
2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 151048017
2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 150538072
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 118962189
2-[4-(4-cyano-3-fluorophenyl)-6-piperidin-1-ylpyrimidin-2-yl]acetamide
CID 91595542
6-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 69276901
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 135259858
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(1,3-dimethylindol-5-yl)acetamide
CID 118962086
(1S)-1-(6-piperidin-1-yl-3-pyridinyl)ethanamine
CID 79022376
4-[6-[4-[3-amino-2-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-pyridinyl]-6-ethoxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 134436465
2-amino-1-(6-piperidin-1-yl-3-pyridinyl)ethanol
CID 83890136
2-[4-(2-methyl-4-pyridinyl)phenyl]-2-(6-morpholin-4-yl-3-pyridinyl)acetamide
CID 142788629

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The IUPAC name of 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (CID 150763087) is 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The canonical SMILES for 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is N#Cc1ccc(Cn2ncc(C(C(N)=O)c3ccc(N4CCCC4)nc3)n2)cc1F.
What is the InChIKey of 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The InChIKey is JYGCNOCMIZDKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-17-9-14(3-4-15(17)10-23)13-29-26-12-18(27-29)20(21(24)30)16-5-6-19(25-11-16)28-7-1-2-8-28/h3-6,9,11-12,20H,1-2,7-8,13H2,(H2,24,30).
What are the key properties of 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
2-[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 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 150763087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).