N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide

C27H19F2N7O — CID 10278364

IUPACN-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)nc1
InChIInChI=1S/C27H19F2N7O/c28-21-8-6-20(23(29)11-21)14-35(27(37)25-10-7-19-3-1-2-4-24(19)33-25)16-26-34-32-17-36(26)15-22-9-5-18(12-30)13-31-22/h1-11,13,17H,14-16H2
InChIKeyUZEOMOSDTQNLKZ-UHFFFAOYSA-N
MW495.49 g/mol
LogP4.26
Rot. Bonds7

About N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide

N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide (PubChem CID 10278364) has the molecular formula C27H19F2N7O and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide
PubChem CID10278364
Molecular FormulaC27H19F2N7O
Molecular Weight495.49 g/mol
Exact Mass495.16
IUPAC NameN-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide
SMILESN#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)nc1
InChIInChI=1S/C27H19F2N7O/c28-21-8-6-20(23(29)11-21)14-35(27(37)25-10-7-19-3-1-2-4-24(19)33-25)16-26-34-32-17-36(26)15-22-9-5-18(12-30)13-31-22/h1-11,13,17H,14-16H2
InChIKeyUZEOMOSDTQNLKZ-UHFFFAOYSA-N
XLogP4.26
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide?
The IUPAC name of N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide (CID 10278364) is N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide?
The canonical SMILES for N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide is N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)nc1.
What is the InChIKey of N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide?
The InChIKey is UZEOMOSDTQNLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N7O/c28-21-8-6-20(23(29)11-21)14-35(27(37)25-10-7-19-3-1-2-4-24(19)33-25)16-26-34-32-17-36(26)15-22-9-5-18(12-30)13-31-22/h1-11,13,17H,14-16H2.
What are the key properties of N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide?
N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-cyano-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide is sourced from PubChem (CID 10278364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).