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

C29H32Cl3F2N5O — CID 68782573

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

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (PubChem CID 68782573) has the molecular formula C29H32Cl3F2N5O and a molecular weight of 610.96 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
• PubChem CID: 68782573
• Molecular Formula: C29H32Cl3F2N5O
• Molecular Weight: 610.96 g/mol
• Exact Mass: 609.16
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
• SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cc(F)cc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl
• InChI: InChI=1S/C29H30ClF2N5O.2ClH/c1-18(2)34-17-26(19-3-5-21(30)6-4-19)29(38)37-11-9-36(10-12-37)27-24-7-8-33-28(24)35-16-25(27)20-13-22(31)15-23(32)14-20;;/h3-8,13-16,18,26,34H,9-12,17H2,1-2H3,(H,33,35);2*1H/t26-;;/m1../s1
• InChIKey: LQRPHFWNUDTBRV-FBHGDYMESA-N
• XLogP: 6.44
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.96
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (CID 68782573) is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.

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

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cc(F)cc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.Cl.Cl.

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

The InChIKey is LQRPHFWNUDTBRV-FBHGDYMESA-N. The full InChI is InChI=1S/C29H30ClF2N5O.2ClH/c1-18(2)34-17-26(19-3-5-21(30)6-4-19)29(38)37-11-9-36(10-12-37)27-24-7-8-33-28(24)35-16-25(27)20-13-22(31)15-23(32)14-20;;/h3-8,13-16,18,26,34H,9-12,17H2,1-2H3,(H,33,35);2*1H/t26-;;/m1../s1.

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

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride has a molecular weight of 610.96 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is sourced from PubChem (CID 68782573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).