N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide

C28H32F5N5O3S — CID 135155262

About N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide

N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide (PubChem CID 135155262) has the molecular formula C28H32F5N5O3S and a molecular weight of 613.65 g/mol. Its IUPAC name is N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
• PubChem CID: 135155262
• Molecular Formula: C28H32F5N5O3S
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.21
• IUPAC Name: N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
• SMILES: NC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C28H32F5N5O3S/c29-27(30,20-5-7-21(8-6-20)28(31,32)33)25(26(39)37-13-11-22(34)12-14-37)36-42(40,41)23-9-10-24-19(15-23)16-35-38(24)17-18-3-1-2-4-18/h5-10,15-16,18,22,25,36H,1-4,11-14,17,34H2/t25-/m0/s1
• InChIKey: FWNWJRLLNUPBKY-VWLOTQADSA-N
• XLogP: 4.63
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?

The IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide (CID 135155262) is N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide.

What is the SMILES notation for N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?

The canonical SMILES for N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide is NC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?

The InChIKey is FWNWJRLLNUPBKY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32F5N5O3S/c29-27(30,20-5-7-21(8-6-20)28(31,32)33)25(26(39)37-13-11-22(34)12-14-37)36-42(40,41)23-9-10-24-19(15-23)16-35-38(24)17-18-3-1-2-4-18/h5-10,15-16,18,22,25,36H,1-4,11-14,17,34H2/t25-/m0/s1.

What are the key properties of N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?

N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide has a molecular weight of 613.65 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide is sourced from PubChem (CID 135155262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).