N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

C28H27ClN4O3 — CID 70945062

About N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (PubChem CID 70945062) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
• PubChem CID: 70945062
• Molecular Formula: C28H27ClN4O3
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
• SMILES: CC[C@](O)(Cc1ccc(-c2cn3cccc(Cl)c3n2)cc1)NC(=O)c1ccc(OC(C)C)c(C#N)c1
• InChI: InChI=1S/C28H27ClN4O3/c1-4-28(35,32-27(34)21-11-12-25(36-18(2)3)22(14-21)16-30)15-19-7-9-20(10-8-19)24-17-33-13-5-6-23(29)26(33)31-24/h5-14,17-18,35H,4,15H2,1-3H3,(H,32,34)/t28-/m0/s1
• InChIKey: PLBOFFXSCPCVBA-NDEPHWFRSA-N
• XLogP: 5.38
• TPSA: 99.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?

The IUPAC name of N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (CID 70945062) is N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is CC[C@](O)(Cc1ccc(-c2cn3cccc(Cl)c3n2)cc1)NC(=O)c1ccc(OC(C)C)c(C#N)c1.

What is the InChIKey of N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?

The InChIKey is PLBOFFXSCPCVBA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-4-28(35,32-27(34)21-11-12-25(36-18(2)3)22(14-21)16-30)15-19-7-9-20(10-8-19)24-17-33-13-5-6-23(29)26(33)31-24/h5-14,17-18,35H,4,15H2,1-3H3,(H,32,34)/t28-/m0/s1.

What are the key properties of N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?

N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide has a molecular weight of 503.00 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-2-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is sourced from PubChem (CID 70945062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).