3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C30H36ClFN6O — CID 54674669

About 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54674669) has the molecular formula C30H36ClFN6O and a molecular weight of 551.11 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 54674669
• Molecular Formula: C30H36ClFN6O
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.26
• IUPAC Name: 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cnn(C4CCC(N5CCNCC5)CC4)c3C)cc12
• InChI: InChI=1S/C30H36ClFN6O/c1-18(28-27(39-3)9-8-26(32)29(28)31)24-16-35-30-23(24)14-20(15-34-30)25-17-36-38(19(25)2)22-6-4-21(5-7-22)37-12-10-33-11-13-37/h8-9,14-18,21-22,33H,4-7,10-13H2,1-3H3,(H,34,35)/t18-,21?,22?/m0/s1
• InChIKey: BVVRMGJWOPSAHN-XTWGIRIWSA-N
• XLogP: 6.08
• TPSA: 71.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 54674669) is 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cnn(C4CCC(N5CCNCC5)CC4)c3C)cc12.

What is the InChIKey of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is BVVRMGJWOPSAHN-XTWGIRIWSA-N. The full InChI is InChI=1S/C30H36ClFN6O/c1-18(28-27(39-3)9-8-26(32)29(28)31)24-16-35-30-23(24)14-20(15-34-30)25-17-36-38(19(25)2)22-6-4-21(5-7-22)37-12-10-33-11-13-37/h8-9,14-18,21-22,33H,4-7,10-13H2,1-3H3,(H,34,35)/t18-,21?,22?/m0/s1.

What are the key properties of 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 551.11 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[5-methyl-1-(4-piperazin-1-ylcyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54674669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).