N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide

C31H29ClFN5O4 — CID 73052177

About N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide (PubChem CID 73052177) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide
• PubChem CID: 73052177
• Molecular Formula: C31H29ClFN5O4
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.19
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide
• SMILES: COc1cc(C(C)(C)O)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)c(Cl)c4)c(OC)c3)cn2n1
• InChI: InChI=1S/C31H29ClFN5O4/c1-31(2,40)21-8-11-25(27(15-21)42-4)35-30-36-28-12-7-20(17-38(28)37-30)19-6-9-22(26(14-19)41-3)29(39)34-16-18-5-10-24(33)23(32)13-18/h5-15,17,40H,16H2,1-4H3,(H,34,39)(H,35,37)
• InChIKey: ZVVTVDLZXTYTMI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 110.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide (CID 73052177) is N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide.

What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide?

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide is COc1cc(C(C)(C)O)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)c(Cl)c4)c(OC)c3)cn2n1.

What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide?

The InChIKey is ZVVTVDLZXTYTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c1-31(2,40)21-8-11-25(27(15-21)42-4)35-30-36-28-12-7-20(17-38(28)37-30)19-6-9-22(26(14-19)41-3)29(39)34-16-18-5-10-24(33)23(32)13-18/h5-15,17,40H,16H2,1-4H3,(H,34,39)(H,35,37).

What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide?

N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide has a molecular weight of 590.06 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[4-(2-hydroxypropan-2-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methoxybenzamide is sourced from PubChem (CID 73052177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).