3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide

C32H25FIN5O — CID 166921846

About 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide

3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide (PubChem CID 166921846) has the molecular formula C32H25FIN5O and a molecular weight of 641.49 g/mol. Its IUPAC name is 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide
• PubChem CID: 166921846
• Molecular Formula: C32H25FIN5O
• Molecular Weight: 641.49 g/mol
• Exact Mass: 641.11
• IUPAC Name: 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(-c3ccc(C(C)(F)I)cc3)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)cn1
• InChI: InChI=1S/C32H25FIN5O/c1-20-6-11-28(16-29(20)39-19-26(18-37-39)25-15-23-12-13-35-30(23)36-17-25)38-31(40)24-5-3-4-22(14-24)21-7-9-27(10-8-21)32(2,33)34/h3-19H,1-2H3,(H,35,36)(H,38,40)
• InChIKey: RHOBQJQZFZMVCY-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.49
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide?

The IUPAC name of 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide (CID 166921846) is 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide?

The canonical SMILES for 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(-c3ccc(C(C)(F)I)cc3)c2)cc1-n1cc(-c2cnc3[nH]ccc3c2)cn1.

What is the InChIKey of 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide?

The InChIKey is RHOBQJQZFZMVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FIN5O/c1-20-6-11-28(16-29(20)39-19-26(18-37-39)25-15-23-12-13-35-30(23)36-17-25)38-31(40)24-5-3-4-22(14-24)21-7-9-27(10-8-21)32(2,33)34/h3-19H,1-2H3,(H,35,36)(H,38,40).

What are the key properties of 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide?

3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide has a molecular weight of 641.49 g/mol, XLogP of 8.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 166921846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).