2-[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 173059130

About 2-[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

2-[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 173059130) has the molecular formula C31H36ClN5O4 and a molecular weight of 578.11 g/mol. Its IUPAC name is 2-[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: 2-[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: 173059130
• Molecular Formula: C31H36ClN5O4
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.25
• IUPAC Name: 2-[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(N)=O)c(C(CNC(=O)C(C)N)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)c1Cl
• InChI: InChI=1S/C31H36ClN5O4/c1-17(2)41-26-12-11-24(29(34)39)27(28(26)32)22(15-35-31(40)18(3)33)14-20-7-9-21(10-8-20)25-16-37-13-5-6-23(19(4)38)30(37)36-25/h5-13,16-19,22,38H,14-15,33H2,1-4H3,(H2,34,39)(H,35,40)
• InChIKey: POMGAHMCBODUIN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 144.97 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	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[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 173059130) is 2-[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 2-[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 2-[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(N)=O)c(C(CNC(=O)C(C)N)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)c1Cl.

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

What are the key properties of 2-[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?

2-[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 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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 173059130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).