N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C27H27BrClN5O3 — CID 89499599

About N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 89499599) has the molecular formula C27H27BrClN5O3 and a molecular weight of 584.90 g/mol. Its IUPAC name is N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• PubChem CID: 89499599
• Molecular Formula: C27H27BrClN5O3
• Molecular Weight: 584.90 g/mol
• Exact Mass: 583.10
• IUPAC Name: N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)N[C@@H](C)Cc2ccc(-c3cn4cccc(Br)c4n3)cc2NC(N)=O)cc1Cl
• InChI: InChI=1S/C27H27BrClN5O3/c1-15(2)37-24-9-8-19(12-21(24)29)26(35)31-16(3)11-17-6-7-18(13-22(17)33-27(30)36)23-14-34-10-4-5-20(28)25(34)32-23/h4-10,12-16H,11H2,1-3H3,(H,31,35)(H3,30,33,36)/t16-/m0/s1
• InChIKey: ZPVGNQIHNLGJMA-INIZCTEOSA-N
• XLogP: 6.06
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.90
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 89499599) is N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

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

The canonical SMILES for N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N[C@@H](C)Cc2ccc(-c3cn4cccc(Br)c4n3)cc2NC(N)=O)cc1Cl.

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

The InChIKey is ZPVGNQIHNLGJMA-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27BrClN5O3/c1-15(2)37-24-9-8-19(12-21(24)29)26(35)31-16(3)11-17-6-7-18(13-22(17)33-27(30)36)23-14-34-10-4-5-20(28)25(34)32-23/h4-10,12-16H,11H2,1-3H3,(H,31,35)(H3,30,33,36)/t16-/m0/s1.

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

N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 584.90 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)-2-(carbamoylamino)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 89499599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).