4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide

C25H25Cl2FN6O — CID 67364058

About 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide

4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 67364058) has the molecular formula C25H25Cl2FN6O and a molecular weight of 515.42 g/mol. Its IUPAC name is 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 67364058
• Molecular Formula: C25H25Cl2FN6O
• Molecular Weight: 515.42 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide
• SMILES: CNC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(C)c5c(Cl)ccc(F)c5Cl)c4c3)cn2)CC1
• InChI: InChI=1S/C25H25Cl2FN6O/c1-14(22-20(26)3-4-21(28)23(22)27)19-12-31-24-18(19)9-15(10-30-24)16-11-32-34(13-16)17-5-7-33(8-6-17)25(35)29-2/h3-4,9-14,17H,5-8H2,1-2H3,(H,29,35)(H,30,31)
• InChIKey: RVISKEHUMMDDTQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide (CID 67364058) is 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(n2cc(-c3cnc4[nH]cc(C(C)c5c(Cl)ccc(F)c5Cl)c4c3)cn2)CC1.

What is the InChIKey of 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide?

The InChIKey is RVISKEHUMMDDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O/c1-14(22-20(26)3-4-21(28)23(22)27)19-12-31-24-18(19)9-15(10-30-24)16-11-32-34(13-16)17-5-7-33(8-6-17)25(35)29-2/h3-4,9-14,17H,5-8H2,1-2H3,(H,29,35)(H,30,31).

What are the key properties of 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide?

4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 515.42 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 67364058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).