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

C24H32BrF2N5O3S — CID 135175214

IUPACN-[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
SMILESC=CC(C)([C@@H](C)Br)C(F)(F)C(NS(=O)(=O)c1ccc2nn(C)cc2c1)C(=O)N1C2CCC1CC(N)C2
InChIInChI=1S/C24H32BrF2N5O3S/c1-5-23(3,14(2)25)24(26,27)21(22(33)32-17-6-7-18(32)12-16(28)11-17)30-36(34,35)19-8-9-20-15(10-19)13-31(4)29-20/h5,8-10,13-14,16-18,21,30H,1,6-7,11-12,28H2,2-4H3/t14-,16?,17?,18?,21?,23?/m1/s1
InChIKeyWOVPEDKTQPNJQN-OVZFFAHVSA-N
MW588.52 g/mol
LogP3.31
Rot. Bonds8

About 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

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 (PubChem CID 135175214) has the molecular formula C24H32BrF2N5O3S and a molecular weight of 588.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135175214
Molecular FormulaC24H32BrF2N5O3S
Molecular Weight588.52 g/mol
Exact Mass587.14
IUPAC NameN-[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
SMILESC=CC(C)([C@@H](C)Br)C(F)(F)C(NS(=O)(=O)c1ccc2nn(C)cc2c1)C(=O)N1C2CCC1CC(N)C2
InChIInChI=1S/C24H32BrF2N5O3S/c1-5-23(3,14(2)25)24(26,27)21(22(33)32-17-6-7-18(32)12-16(28)11-17)30-36(34,35)19-8-9-20-15(10-19)13-31(4)29-20/h5,8-10,13-14,16-18,21,30H,1,6-7,11-12,28H2,2-4H3/t14-,16?,17?,18?,21?,23?/m1/s1
InChIKeyWOVPEDKTQPNJQN-OVZFFAHVSA-N
XLogP3.31
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-1-propan-2-ylindazole-5-sulfonamide
CID 164636354
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-[(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
N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-(cyclopentylmethyl)indazole-5-sulfonamide
CID 135175429
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C)([C@@H](C)Br)C(F)(F)C(NS(=O)(=O)c1ccc2nn(C)cc2c1)C(=O)N1C2CCC1CC(N)C2.
What is the InChIKey of 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?
The InChIKey is WOVPEDKTQPNJQN-OVZFFAHVSA-N. The full InChI is InChI=1S/C24H32BrF2N5O3S/c1-5-23(3,14(2)25)24(26,27)21(22(33)32-17-6-7-18(32)12-16(28)11-17)30-36(34,35)19-8-9-20-15(10-19)13-31(4)29-20/h5,8-10,13-14,16-18,21,30H,1,6-7,11-12,28H2,2-4H3/t14-,16?,17?,18?,21?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 588.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135175214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).