[(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone

C31H34ClN5O — CID 159419930

About [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone

[(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone (PubChem CID 159419930) has the molecular formula C31H34ClN5O and a molecular weight of 528.10 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 159419930
• Molecular Formula: C31H34ClN5O
• Molecular Weight: 528.10 g/mol
• Exact Mass: 527.25
• IUPAC Name: [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone
• SMILES: CC(C)N(C)[C@@H]1CC1(C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H34ClN5O/c1-21(2)35(3)27-19-31(27,23-9-11-24(32)12-10-23)30(38)37-17-15-36(16-18-37)28-25-13-14-33-29(25)34-20-26(28)22-7-5-4-6-8-22/h4-14,20-21,27H,15-19H2,1-3H3,(H,33,34)/t27-,31?/m1/s1
• InChIKey: LPQFECKAPOKDQH-RCEYKGAOSA-N
• XLogP: 5.58
• TPSA: 55.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.10
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone?

The IUPAC name of [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone (CID 159419930) is [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone is CC(C)N(C)[C@@H]1CC1(C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.

What is the InChIKey of [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone?

The InChIKey is LPQFECKAPOKDQH-RCEYKGAOSA-N. The full InChI is InChI=1S/C31H34ClN5O/c1-21(2)35(3)27-19-31(27,23-9-11-24(32)12-10-23)30(38)37-17-15-36(16-18-37)28-25-13-14-33-29(25)34-20-26(28)22-7-5-4-6-8-22/h4-14,20-21,27H,15-19H2,1-3H3,(H,33,34)/t27-,31?/m1/s1.

What are the key properties of [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone?

[(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone has a molecular weight of 528.10 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 159419930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).