2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C27H32ClN7O — CID 68781096

About 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 68781096) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• PubChem CID: 68781096
• Molecular Formula: C27H32ClN7O
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• SMILES: CC(C)NCC(C(=O)N1CCN(c2c(-c3cnn(C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32ClN7O/c1-18(2)30-16-24(19-4-6-21(28)7-5-19)27(36)35-12-10-34(11-13-35)25-22-8-9-29-26(22)31-15-23(25)20-14-32-33(3)17-20/h4-9,14-15,17-18,24,30H,10-13,16H2,1-3H3,(H,29,31)
• InChIKey: UHGSYNOMDMMQHG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 82.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The IUPAC name of 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 68781096) is 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(C(=O)N1CCN(c2c(-c3cnn(C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The InChIKey is UHGSYNOMDMMQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-18(2)30-16-24(19-4-6-21(28)7-5-19)27(36)35-12-10-34(11-13-35)25-22-8-9-29-26(22)31-15-23(25)20-14-32-33(3)17-20/h4-9,14-15,17-18,24,30H,10-13,16H2,1-3H3,(H,29,31).

What are the key properties of 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 506.05 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 68781096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).