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

C24H19F2N7O — CID 162365577

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3cc(C#N)ccc3F)c2)nnc1-c1ccncc1F
InChIInChI=1S/C24H19F2N7O/c1-33-22(31-32-23(33)19-7-8-28-13-21(19)26)14-29-18-4-2-3-16(10-18)24(34)30-12-17-9-15(11-27)5-6-20(17)25/h2-10,13,29H,12,14H2,1H3,(H,30,34)
InChIKeyODEJUCUPDYTXME-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.57
Rot. Bonds7

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

N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 162365577) has the molecular formula C24H19F2N7O and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide
PubChem CID162365577
Molecular FormulaC24H19F2N7O
Molecular Weight459.46 g/mol
Exact Mass459.16
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3cc(C#N)ccc3F)c2)nnc1-c1ccncc1F
InChIInChI=1S/C24H19F2N7O/c1-33-22(31-32-23(33)19-7-8-28-13-21(19)26)14-29-18-4-2-3-16(10-18)24(34)30-12-17-9-15(11-27)5-6-20(17)25/h2-10,13,29H,12,14H2,1H3,(H,30,34)
InChIKeyODEJUCUPDYTXME-UHFFFAOYSA-N
XLogP3.57
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide (CID 162365577) is N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NCc3cc(C#N)ccc3F)c2)nnc1-c1ccncc1F.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The InChIKey is ODEJUCUPDYTXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O/c1-33-22(31-32-23(33)19-7-8-28-13-21(19)26)14-29-18-4-2-3-16(10-18)24(34)30-12-17-9-15(11-27)5-6-20(17)25/h2-10,13,29H,12,14H2,1H3,(H,30,34).
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide?
N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 459.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 162365577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).