N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

C26H27F6N5O3S — CID 87306612

IUPACN-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC(O)C(F)F)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2
InChIInChI=1S/C26H27F6N5O3S/c1-14-19-10-33-37(18-7-5-17(27)6-8-18)20(19)9-15-3-4-16(23(14)15)11-36(12-21(38)25(28)29)41(39,40)22-13-35(2)34-24(22)26(30,31)32/h5-10,13-14,16,21,25,33,38H,3-4,11-12H2,1-2H3/t14-,16+,21?/m0/s1
InChIKeyQXJOPSJTSVZOKJ-XMCUSZNHSA-N
MW603.59 g/mol
LogP4.34
Rot. Bonds8

About N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 87306612) has the molecular formula C26H27F6N5O3S and a molecular weight of 603.59 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID87306612
Molecular FormulaC26H27F6N5O3S
Molecular Weight603.59 g/mol
Exact Mass603.17
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC(O)C(F)F)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2
InChIInChI=1S/C26H27F6N5O3S/c1-14-19-10-33-37(18-7-5-17(27)6-8-18)20(19)9-15-3-4-16(23(14)15)11-36(12-21(38)25(28)29)41(39,40)22-13-35(2)34-24(22)26(30,31)32/h5-10,13-14,16,21,25,33,38H,3-4,11-12H2,1-2H3/t14-,16+,21?/m0/s1
InChIKeyQXJOPSJTSVZOKJ-XMCUSZNHSA-N
XLogP4.34
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide with MolForge

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 67199970
2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[(2S)-2-hydroxypropyl]ethanesulfonamide
CID 67198950
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 67197530
2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 67199857
N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]naphthalene-1-sulfonamide
CID 87305194
2,2,2-trifluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(pyridazin-3-ylmethyl)ethanesulfonamide
CID 67199200
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide
CID 67197957
methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
CID 67199207
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 67199127
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,3-dimethylbutanamide
CID 68790007
N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide
CID 68760728
(4R,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-phenyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazole-5-carboxamide
CID 66863170

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 87306612) is N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC(O)C(F)F)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is QXJOPSJTSVZOKJ-XMCUSZNHSA-N. The full InChI is InChI=1S/C26H27F6N5O3S/c1-14-19-10-33-37(18-7-5-17(27)6-8-18)20(19)9-15-3-4-16(23(14)15)11-36(12-21(38)25(28)29)41(39,40)22-13-35(2)34-24(22)26(30,31)32/h5-10,13-14,16,21,25,33,38H,3-4,11-12H2,1-2H3/t14-,16+,21?/m0/s1.
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 603.59 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 87306612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).