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

C31H30F5N5O2S — CID 67199970

IUPACN-[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
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2
InChIInChI=1S/C31H30F5N5O2S/c1-19-25-16-37-41(24-11-9-23(32)10-12-24)27(25)15-21-7-8-22(29(19)21)17-40(14-13-20-5-3-4-6-26(20)33)44(42,43)28-18-39(2)38-30(28)31(34,35)36/h3-6,9-12,15-16,18-19,22,37H,7-8,13-14,17H2,1-2H3/t19-,22+/m0/s1
InChIKeyZVKMMOHCJIHDAX-SIKLNZKXSA-N
MW631.67 g/mol
LogP6.10
Rot. Bonds8

About 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

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 (PubChem CID 67199970) has the molecular formula C31H30F5N5O2S and a molecular weight of 631.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID67199970
Molecular FormulaC31H30F5N5O2S
Molecular Weight631.67 g/mol
Exact Mass631.20
IUPAC NameN-[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
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2
InChIInChI=1S/C31H30F5N5O2S/c1-19-25-16-37-41(24-11-9-23(32)10-12-24)27(25)15-21-7-8-22(29(19)21)17-40(14-13-20-5-3-4-6-26(20)33)44(42,43)28-18-39(2)38-30(28)31(34,35)36/h3-6,9-12,15-16,18-19,22,37H,7-8,13-14,17H2,1-2H3/t19-,22+/m0/s1
InChIKeyZVKMMOHCJIHDAX-SIKLNZKXSA-N
XLogP6.10
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2.
What is the InChIKey of 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?
The InChIKey is ZVKMMOHCJIHDAX-SIKLNZKXSA-N. The full InChI is InChI=1S/C31H30F5N5O2S/c1-19-25-16-37-41(24-11-9-23(32)10-12-24)27(25)15-21-7-8-22(29(19)21)17-40(14-13-20-5-3-4-6-26(20)33)44(42,43)28-18-39(2)38-30(28)31(34,35)36/h3-6,9-12,15-16,18-19,22,37H,7-8,13-14,17H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 631.67 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67199970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).