N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C23H19FN8O — CID 166579018

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3cc(C#N)ccc3F)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H19FN8O/c1-32-21(30-31-22(32)20-7-8-26-14-29-20)13-27-18-4-2-3-16(10-18)23(33)28-12-17-9-15(11-25)5-6-19(17)24/h2-10,14,27H,12-13H2,1H3,(H,28,33)
InChIKeySHACSHYDWSIFMF-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.82
Rot. Bonds7

About N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 166579018) has the molecular formula C23H19FN8O and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID166579018
Molecular FormulaC23H19FN8O
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3cc(C#N)ccc3F)c2)nnc1-c1ccncn1
InChIInChI=1S/C23H19FN8O/c1-32-21(30-31-22(32)20-7-8-26-14-29-20)13-27-18-4-2-3-16(10-18)23(33)28-12-17-9-15(11-25)5-6-19(17)24/h2-10,14,27H,12-13H2,1H3,(H,28,33)
InChIKeySHACSHYDWSIFMF-UHFFFAOYSA-N
XLogP2.82
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365577
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874829
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(2-methylpyrrol-1-yl)-3-pyridinyl]methyl]benzamide
CID 166874878
N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162365574
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579361
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 162366001
N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579150
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide
CID 166579148

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 166579018) is N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NCc3cc(C#N)ccc3F)c2)nnc1-c1ccncn1.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is SHACSHYDWSIFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O/c1-32-21(30-31-22(32)20-7-8-26-14-29-20)13-27-18-4-2-3-16(10-18)23(33)28-12-17-9-15(11-25)5-6-19(17)24/h2-10,14,27H,12-13H2,1H3,(H,28,33).
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 442.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 166579018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).