N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C31H36ClN5O3 — CID 56644715

About N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 56644715) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• PubChem CID: 56644715
• Molecular Formula: C31H36ClN5O3
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.25
• IUPAC Name: N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• SMILES: Cc1cccn2cc(-c3ccc(CC(CNC(=O)C(C)(C)N)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12
• InChI: InChI=1S/C31H36ClN5O3/c1-19(2)40-27-13-12-23(16-25(27)32)29(38)35-24(17-34-30(39)31(4,5)33)15-21-8-10-22(11-9-21)26-18-37-14-6-7-20(3)28(37)36-26/h6-14,16,18-19,24H,15,17,33H2,1-5H3,(H,34,39)(H,35,38)
• InChIKey: LYTDVIWQYRFTRA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The IUPAC name of N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 56644715) is N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is Cc1cccn2cc(-c3ccc(CC(CNC(=O)C(C)(C)N)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12.

What is the InChIKey of N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The InChIKey is LYTDVIWQYRFTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c1-19(2)40-27-13-12-23(16-25(27)32)29(38)35-24(17-34-30(39)31(4,5)33)15-21-8-10-22(11-9-21)26-18-37-14-6-7-20(3)28(37)36-26/h6-14,16,18-19,24H,15,17,33H2,1-5H3,(H,34,39)(H,35,38).

What are the key properties of N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 562.11 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 56644715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).