3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide

C31H33N5O5 — CID 173059562

About 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide

3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 173059562) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 173059562
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(N)=O)c(C(CNC(=O)CO)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)c1C#N
• InChI: InChI=1S/C31H33N5O5/c1-18(2)41-27-11-10-24(30(33)40)29(25(27)14-32)22(15-34-28(39)17-37)13-20-6-8-21(9-7-20)26-16-36-12-4-5-23(19(3)38)31(36)35-26/h4-12,16,18-19,22,37-38H,13,15,17H2,1-3H3,(H2,33,40)(H,34,39)
• InChIKey: IKCGRNWSZXWDII-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 162.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide (CID 173059562) is 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(N)=O)c(C(CNC(=O)CO)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)c1C#N.

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

The InChIKey is IKCGRNWSZXWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-18(2)41-27-11-10-24(30(33)40)29(25(27)14-32)22(15-34-28(39)17-37)13-20-6-8-21(9-7-20)26-16-36-12-4-5-23(19(3)38)31(36)35-26/h4-12,16,18-19,22,37-38H,13,15,17H2,1-3H3,(H2,33,40)(H,34,39).

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

3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 555.64 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-2-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 173059562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).