N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide

C29H34BrF2N5O3S — CID 135155498

About N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide (PubChem CID 135155498) has the molecular formula C29H34BrF2N5O3S and a molecular weight of 650.59 g/mol. Its IUPAC name is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide
• PubChem CID: 135155498
• Molecular Formula: C29H34BrF2N5O3S
• Molecular Weight: 650.59 g/mol
• Exact Mass: 649.15
• IUPAC Name: N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide
• SMILES: NC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc2nn(CC3CCCC3)cc2c1)C(F)(F)c1ccc(Br)cc1
• InChI: InChI=1S/C29H34BrF2N5O3S/c30-21-7-5-20(6-8-21)29(31,32)27(28(38)37-23-9-10-24(37)15-22(33)14-23)35-41(39,40)25-11-12-26-19(13-25)17-36(34-26)16-18-3-1-2-4-18/h5-8,11-13,17-18,22-24,27,35H,1-4,9-10,14-16,33H2/t22?,23?,24?,27-/m0/s1
• InChIKey: QGQWNMTWJOITMJ-LFTRXOAISA-N
• XLogP: 4.91
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide?

The IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide (CID 135155498) is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide.

What is the SMILES notation for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide?

The canonical SMILES for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide is NC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc2nn(CC3CCCC3)cc2c1)C(F)(F)c1ccc(Br)cc1.

What is the InChIKey of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide?

The InChIKey is QGQWNMTWJOITMJ-LFTRXOAISA-N. The full InChI is InChI=1S/C29H34BrF2N5O3S/c30-21-7-5-20(6-8-21)29(31,32)27(28(38)37-23-9-10-24(37)15-22(33)14-23)35-41(39,40)25-11-12-26-19(13-25)17-36(34-26)16-18-3-1-2-4-18/h5-8,11-13,17-18,22-24,27,35H,1-4,9-10,14-16,33H2/t22?,23?,24?,27-/m0/s1.

What are the key properties of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide?

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide has a molecular weight of 650.59 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)indazole-5-sulfonamide is sourced from PubChem (CID 135155498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).