5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine

C32H27F3N6O — CID 137033285

About 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine

5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 137033285) has the molecular formula C32H27F3N6O and a molecular weight of 568.60 g/mol. Its IUPAC name is 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 137033285
• Molecular Formula: C32H27F3N6O
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.22
• IUPAC Name: 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cc(C)cc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1
• InChI: InChI=1S/C32H27F3N6O/c1-18-5-19(16-41-4-3-32(34,35)17-41)7-21(6-18)27-12-25-30(15-37-27)39-40-31(25)28-11-24-26(13-36-14-29(24)38-28)20-8-22(33)10-23(9-20)42-2/h5-15,38H,3-4,16-17H2,1-2H3,(H,39,40)
• InChIKey: NKLIDRQSWCOWIC-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 137033285) is 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine is COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cc(C)cc(CN7CCC(F)(F)C7)c6)cc45)cc23)c1.

What is the InChIKey of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is NKLIDRQSWCOWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O/c1-18-5-19(16-41-4-3-32(34,35)17-41)7-21(6-18)27-12-25-30(15-37-27)39-40-31(25)28-11-24-26(13-36-14-29(24)38-28)20-8-22(33)10-23(9-20)42-2/h5-15,38H,3-4,16-17H2,1-2H3,(H,39,40).

What are the key properties of 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine?

5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 568.60 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-methylphenyl]-3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 137033285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).