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

C31H35ClFN5O3 — CID 23629844

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

3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 23629844) has the molecular formula C31H35ClFN5O3 and a molecular weight of 580.10 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 23629844
• Molecular Formula: C31H35ClFN5O3
• Molecular Weight: 580.10 g/mol
• Exact Mass: 579.24
• IUPAC Name: 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: Cc1cccn2c(F)c(-c3ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12
• InChI: InChI=1S/C31H35ClFN5O3/c1-19(2)41-26-13-12-23(16-25(26)32)31(40)35-24(17-34-27(39)18-37(4)5)15-21-8-10-22(11-9-21)28-29(33)38-14-6-7-20(3)30(38)36-28/h6-14,16,19,24H,15,17-18H2,1-5H3,(H,34,39)(H,35,40)/t24-/m0/s1
• InChIKey: UXHBNMGJXCDYSJ-DEOSSOPVSA-N
• XLogP: 4.91
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.10
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide (CID 23629844) is 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide.

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

The canonical SMILES for 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide is Cc1cccn2c(F)c(-c3ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12.

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

The InChIKey is UXHBNMGJXCDYSJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H35ClFN5O3/c1-19(2)41-26-13-12-23(16-25(26)32)31(40)35-24(17-34-27(39)18-37(4)5)15-21-8-10-22(11-9-21)28-29(33)38-14-6-7-20(3)30(38)36-28/h6-14,16,19,24H,15,17-18H2,1-5H3,(H,34,39)(H,35,40)/t24-/m0/s1.

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

3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 580.10 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 23629844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).