N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide

C31H30N6O2 — CID 59589807

About N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide

N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide (PubChem CID 59589807) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide
• PubChem CID: 59589807
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cc1)c1ccccc1
• InChI: InChI=1S/C31H30N6O2/c38-30(24-7-2-1-3-8-24)32-25-13-11-23(12-14-25)28-9-6-10-29-34-31(35-37(28)29)33-26-15-17-27(18-16-26)39-22-21-36-19-4-5-20-36/h1-3,6-18H,4-5,19-22H2,(H,32,38)(H,33,35)
• InChIKey: UZTDJWFBYVAQFZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide?

The IUPAC name of N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide (CID 59589807) is N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide.

What is the SMILES notation for N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide?

The canonical SMILES for N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide is O=C(Nc1ccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cc1)c1ccccc1.

What is the InChIKey of N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide?

The InChIKey is UZTDJWFBYVAQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c38-30(24-7-2-1-3-8-24)32-25-13-11-23(12-14-25)28-9-6-10-29-34-31(35-37(28)29)33-26-15-17-27(18-16-26)39-22-21-36-19-4-5-20-36/h1-3,6-18H,4-5,19-22H2,(H,32,38)(H,33,35).

What are the key properties of N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide?

N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide has a molecular weight of 518.62 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide is sourced from PubChem (CID 59589807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).