N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C31H36ClN5O4 — CID 68651321

About N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 68651321) has the molecular formula C31H36ClN5O4 and a molecular weight of 578.11 g/mol. Its IUPAC name is N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• PubChem CID: 68651321
• Molecular Formula: C31H36ClN5O4
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)NC(CNC(=O)C(C)N)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1Cl
• InChI: InChI=1S/C31H36ClN5O4/c1-18(2)41-28-12-11-23(15-26(28)32)31(40)35-24(16-34-30(39)19(3)33)14-21-7-9-22(10-8-21)27-17-37-13-5-6-25(20(4)38)29(37)36-27/h5-13,15,17-20,24,38H,14,16,33H2,1-4H3,(H,34,39)(H,35,40)
• InChIKey: QLMSEDFFAFIUNZ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 68651321) is N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[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-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(CNC(=O)C(C)N)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1Cl.

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

The InChIKey is QLMSEDFFAFIUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O4/c1-18(2)41-28-12-11-23(15-26(28)32)31(40)35-24(16-34-30(39)19(3)33)14-21-7-9-22(10-8-21)27-17-37-13-5-6-25(20(4)38)29(37)36-27/h5-13,15,17-20,24,38H,14,16,33H2,1-4H3,(H,34,39)(H,35,40).

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

N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 578.11 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 68651321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).