2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide

C27H25F3N4O — CID 155433265

About 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide

2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide (PubChem CID 155433265) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide
• PubChem CID: 155433265
• Molecular Formula: C27H25F3N4O
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.20
• IUPAC Name: 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide
• SMILES: C[C@H]1C[C@H](NC(=O)C(C)(F)F)C(c2ccccc2)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C27H25F3N4O/c1-17-14-23(32-26(35)27(2,29)30)25(18-6-4-3-5-7-18)33(17)22-12-13-24-19(15-22)16-31-34(24)21-10-8-20(28)9-11-21/h3-13,15-17,23,25H,14H2,1-2H3,(H,32,35)/t17-,23-,25?/m0/s1
• InChIKey: PTKUQIKUFQUKGX-WBOWKOBNSA-N
• XLogP: 5.64
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide?

The IUPAC name of 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide (CID 155433265) is 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide.

What is the SMILES notation for 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide?

The canonical SMILES for 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide is C[C@H]1C[C@H](NC(=O)C(C)(F)F)C(c2ccccc2)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.

What is the InChIKey of 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide?

The InChIKey is PTKUQIKUFQUKGX-WBOWKOBNSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-17-14-23(32-26(35)27(2,29)30)25(18-6-4-3-5-7-18)33(17)22-12-13-24-19(15-22)16-31-34(24)21-10-8-20(28)9-11-21/h3-13,15-17,23,25H,14H2,1-2H3,(H,32,35)/t17-,23-,25?/m0/s1.

What are the key properties of 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide?

2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 478.52 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 155433265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).