tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C34H42BrF2N5O5S — CID 135175229

About tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 135175229) has the molecular formula C34H42BrF2N5O5S and a molecular weight of 750.71 g/mol. Its IUPAC name is tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 135175229
• Molecular Formula: C34H42BrF2N5O5S
• Molecular Weight: 750.71 g/mol
• Exact Mass: 749.21
• IUPAC Name: tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc2c(cnn2CC2CCCC2)c1)C(F)(F)c1ccc(Br)cc1
• InChI: InChI=1S/C34H42BrF2N5O5S/c1-33(2,3)47-32(44)39-25-17-26-12-13-27(18-25)42(26)31(43)30(34(36,37)23-8-10-24(35)11-9-23)40-48(45,46)28-14-15-29-22(16-28)19-38-41(29)20-21-6-4-5-7-21/h8-11,14-16,19,21,25-27,30,40H,4-7,12-13,17-18,20H2,1-3H3,(H,39,44)
• InChIKey: KPLUQYVHCHIIAL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.71
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 135175229) is tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2C(=O)C(NS(=O)(=O)c1ccc2c(cnn2CC2CCCC2)c1)C(F)(F)c1ccc(Br)cc1.

What is the InChIKey of tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is KPLUQYVHCHIIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrF2N5O5S/c1-33(2,3)47-32(44)39-25-17-26-12-13-27(18-25)42(26)31(43)30(34(36,37)23-8-10-24(35)11-9-23)40-48(45,46)28-14-15-29-22(16-28)19-38-41(29)20-21-6-4-5-7-21/h8-11,14-16,19,21,25-27,30,40H,4-7,12-13,17-18,20H2,1-3H3,(H,39,44).

What are the key properties of tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 750.71 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[3-(4-bromophenyl)-2-[[1-(cyclopentylmethyl)indazol-5-yl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 135175229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).