4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

C30H28F3N5O2 — CID 135339724

About 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339724) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339724
• Molecular Formula: C30H28F3N5O2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.22
• IUPAC Name: 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4CC[C@](C)(N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
• InChI: InChI=1S/C30H28F3N5O2/c1-29(2,40)15-38-27-20(14-36-38)11-23(25(32)26(27)33)21-7-6-18(28(39)37-9-8-30(3,35)16-37)10-22(21)17-4-5-19(13-34)24(31)12-17/h4-7,10-12,14,40H,8-9,15-16,35H2,1-3H3/t30-/m0/s1
• InChIKey: NBTJHFGMVHNHTG-PMERELPUSA-N
• XLogP: 4.99
• TPSA: 108.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339724) is 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4CC[C@](C)(N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21.

What is the InChIKey of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is NBTJHFGMVHNHTG-PMERELPUSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-29(2,40)15-38-27-20(14-36-38)11-23(25(32)26(27)33)21-7-6-18(28(39)37-9-8-30(3,35)16-37)10-22(21)17-4-5-19(13-34)24(31)12-17/h4-7,10-12,14,40H,8-9,15-16,35H2,1-3H3/t30-/m0/s1.

What are the key properties of 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?

4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 547.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3S)-3-amino-3-methylpyrrolidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).