N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide

C33H36ClF2N5O3S — CID 135175430

About N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide (PubChem CID 135175430) has the molecular formula C33H36ClF2N5O3S and a molecular weight of 656.20 g/mol. Its IUPAC name is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
• PubChem CID: 135175430
• Molecular Formula: C33H36ClF2N5O3S
• Molecular Weight: 656.20 g/mol
• Exact Mass: 655.22
• IUPAC Name: N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
• SMILES: NC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C33H36ClF2N5O3S/c34-27-11-7-24(8-12-27)23-5-9-26(10-6-23)33(35,36)31(32(42)40-17-15-28(37)16-18-40)39-45(43,44)29-13-14-30-25(19-29)20-38-41(30)21-22-3-1-2-4-22/h5-14,19-20,22,28,31,39H,1-4,15-18,21,37H2/t31-/m1/s1
• InChIKey: JNXFRRMDVXXTPQ-WJOKGBTCSA-N
• XLogP: 5.94
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.20
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?

The IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide (CID 135175430) is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide.

What is the SMILES notation for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?

The canonical SMILES for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide is NC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3c(cnn3CC3CCCC3)c2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1.

What is the InChIKey of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?

The InChIKey is JNXFRRMDVXXTPQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H36ClF2N5O3S/c34-27-11-7-24(8-12-27)23-5-9-26(10-6-23)33(35,36)31(32(42)40-17-15-28(37)16-18-40)39-45(43,44)29-13-14-30-25(19-29)20-38-41(30)21-22-3-1-2-4-22/h5-14,19-20,22,28,31,39H,1-4,15-18,21,37H2/t31-/m1/s1.

What are the key properties of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide?

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide has a molecular weight of 656.20 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide is sourced from PubChem (CID 135175430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).