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

C30H36BrF2N5O3S — CID 135175602

IUPACN-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide
SMILESCN(C(C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2nn(CC3CCCC3)cc2c1
InChIInChI=1S/C30H36BrF2N5O3S/c1-36(42(40,41)26-12-13-27-20(14-26)18-37(35-27)17-19-4-2-3-5-19)28(30(32,33)21-6-8-22(31)9-7-21)29(39)38-24-10-11-25(38)16-23(34)15-24/h6-9,12-14,18-19,23-25,28H,2-5,10-11,15-17,34H2,1H3
InChIKeyOUCZSKUDIHAYTB-UHFFFAOYSA-N
MW664.62 g/mol
LogP5.25
Rot. Bonds8

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

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide (PubChem CID 135175602) has the molecular formula C30H36BrF2N5O3S and a molecular weight of 664.62 g/mol. Its IUPAC name is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide
PubChem CID135175602
Molecular FormulaC30H36BrF2N5O3S
Molecular Weight664.62 g/mol
Exact Mass663.17
IUPAC NameN-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide
SMILESCN(C(C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2nn(CC3CCCC3)cc2c1
InChIInChI=1S/C30H36BrF2N5O3S/c1-36(42(40,41)26-12-13-27-20(14-26)18-37(35-27)17-19-4-2-3-5-19)28(30(32,33)21-6-8-22(31)9-7-21)29(39)38-24-10-11-25(38)16-23(34)15-24/h6-9,12-14,18-19,23-25,28H,2-5,10-11,15-17,34H2,1H3
InChIKeyOUCZSKUDIHAYTB-UHFFFAOYSA-N
XLogP5.25
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide with MolForge

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Related Compounds

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
CID 135155203
N-[3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
CID 135155206
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
N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
CID 135155263
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
N-[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 135155502
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
CID 135175168
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
CID 135175170
N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
CID 135175172
N-[1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-[(1R)-1-bromoethyl]-3,3-difluoro-4-methyl-1-oxohex-5-en-2-yl]-2-methylindazole-5-sulfonamide
CID 135175214
N-[(2R)-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 135175215
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide?
The IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide (CID 135175602) is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide.
What is the SMILES notation for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide?
The canonical SMILES for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide is CN(C(C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2nn(CC3CCCC3)cc2c1.
What is the InChIKey of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide?
The InChIKey is OUCZSKUDIHAYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrF2N5O3S/c1-36(42(40,41)26-12-13-27-20(14-26)18-37(35-27)17-19-4-2-3-5-19)28(30(32,33)21-6-8-22(31)9-7-21)29(39)38-24-10-11-25(38)16-23(34)15-24/h6-9,12-14,18-19,23-25,28H,2-5,10-11,15-17,34H2,1H3.
What are the key properties of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide?
N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide has a molecular weight of 664.62 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-2-(cyclopentylmethyl)-N-methylindazole-5-sulfonamide is sourced from PubChem (CID 135175602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).