4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile

C23H20F2IN5 — CID 67905624

About 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile

4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile (PubChem CID 67905624) has the molecular formula C23H20F2IN5 and a molecular weight of 531.35 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile
• PubChem CID: 67905624
• Molecular Formula: C23H20F2IN5
• Molecular Weight: 531.35 g/mol
• Exact Mass: 531.07
• IUPAC Name: 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile
• SMILES: CCCc1nc2c(C)ccnc2n1Cc1ccc(C2(C#N)N=CC(C(F)F)=C2I)cc1
• InChI: InChI=1S/C23H20F2IN5/c1-3-4-18-30-19-14(2)9-10-28-22(19)31(18)12-15-5-7-16(8-6-15)23(13-27)20(26)17(11-29-23)21(24)25/h5-11,21H,3-4,12H2,1-2H3
• InChIKey: IJVBORUILRUFDU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.35
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile?

The IUPAC name of 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile (CID 67905624) is 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile.

What is the SMILES notation for 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile?

The canonical SMILES for 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile is CCCc1nc2c(C)ccnc2n1Cc1ccc(C2(C#N)N=CC(C(F)F)=C2I)cc1.

What is the InChIKey of 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile?

The InChIKey is IJVBORUILRUFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2IN5/c1-3-4-18-30-19-14(2)9-10-28-22(19)31(18)12-15-5-7-16(8-6-15)23(13-27)20(26)17(11-29-23)21(24)25/h5-11,21H,3-4,12H2,1-2H3.

What are the key properties of 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile?

4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile has a molecular weight of 531.35 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-3-iodo-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 67905624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).