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

C27H34ClN7O — CID 70665731

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

(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 70665731) has the molecular formula C27H34ClN7O and a molecular weight of 508.07 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• PubChem CID: 70665731
• Molecular Formula: C27H34ClN7O
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.25
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2c(C3C=NN(C)C3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H34ClN7O/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/h4-9,14-15,18,20,24,30H,10-13,16-17H2,1-3H3,(H,29,31)/t20?,24-/m1/s1
• InChIKey: SSWXUQNJUYAYIS-PIFIWZBESA-N
• XLogP: 3.66
• TPSA: 79.86 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	508.07
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 70665731) is (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-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 (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2c(C3C=NN(C)C3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.

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

The InChIKey is SSWXUQNJUYAYIS-PIFIWZBESA-N. The full InChI is InChI=1S/C27H34ClN7O/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/h4-9,14-15,18,20,24,30H,10-13,16-17H2,1-3H3,(H,29,31)/t20?,24-/m1/s1.

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

(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-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 508.07 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-(2-methyl-3,4-dihydropyrazol-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 70665731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).