5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol

C31H39FN6O — CID 137243681

About 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol

5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol (PubChem CID 137243681) has the molecular formula C31H39FN6O and a molecular weight of 530.69 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol.

Molecular Properties

• Compound Name: 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
• PubChem CID: 137243681
• Molecular Formula: C31H39FN6O
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.32
• IUPAC Name: 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
• SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(CCN3CC(C)C(C)(C)C3C)CC4)n[nH]c2c1
• InChI: InChI=1S/C31H39FN6O/c1-6-20-14-28(39)24(32)15-23(20)21-7-8-22-26(13-21)35-36-29(22)30-33-25-9-10-37(17-27(25)34-30)11-12-38-16-18(2)31(4,5)19(38)3/h7-8,13-15,18-19,39H,6,9-12,16-17H2,1-5H3,(H,33,34)(H,35,36)
• InChIKey: QHMSSDPVRXCZEP-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 84.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?

The IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol (CID 137243681) is 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol.

What is the SMILES notation for 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?

The canonical SMILES for 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(CCN3CC(C)C(C)(C)C3C)CC4)n[nH]c2c1.

What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?

The InChIKey is QHMSSDPVRXCZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O/c1-6-20-14-28(39)24(32)15-23(20)21-7-8-22-26(13-21)35-36-29(22)30-33-25-9-10-37(17-27(25)34-30)11-12-38-16-18(2)31(4,5)19(38)3/h7-8,13-15,18-19,39H,6,9-12,16-17H2,1-5H3,(H,33,34)(H,35,36).

What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?

5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol has a molecular weight of 530.69 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol is sourced from PubChem (CID 137243681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).