3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine

C32H36ClFN6O — CID 167098481

About 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine

3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine (PubChem CID 167098481) has the molecular formula C32H36ClFN6O and a molecular weight of 575.13 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine
• PubChem CID: 167098481
• Molecular Formula: C32H36ClFN6O
• Molecular Weight: 575.13 g/mol
• Exact Mass: 574.26
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine
• SMILES: C=C(N=O)c1c(C)cc(N2CCN(c3nc4c(cc3C)c(-c3ccc(Cl)c(F)c3)cn4CC(C)C)C(C)C2)nc1C
• InChI: InChI=1S/C32H36ClFN6O/c1-18(2)15-39-17-26(24-8-9-27(33)28(34)14-24)25-12-20(4)31(36-32(25)39)40-11-10-38(16-21(40)5)29-13-19(3)30(22(6)35-29)23(7)37-41/h8-9,12-14,17-18,21H,7,10-11,15-16H2,1-6H3
• InChIKey: NWRHZPYKUPPPLK-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 66.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.13
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine (CID 167098481) is 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine is C=C(N=O)c1c(C)cc(N2CCN(c3nc4c(cc3C)c(-c3ccc(Cl)c(F)c3)cn4CC(C)C)C(C)C2)nc1C.

What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine?

The InChIKey is NWRHZPYKUPPPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN6O/c1-18(2)15-39-17-26(24-8-9-27(33)28(34)14-24)25-12-20(4)31(36-32(25)39)40-11-10-38(16-21(40)5)29-13-19(3)30(22(6)35-29)23(7)37-41/h8-9,12-14,17-18,21H,7,10-11,15-16H2,1-6H3.

What are the key properties of 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine?

3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine has a molecular weight of 575.13 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-fluorophenyl)-6-[4-[4,6-dimethyl-5-(1-nitrosoethenyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 167098481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).