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

C28H31F4N5O3S — CID 67196198

IUPACN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CCCO1)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2
InChIInChI=1S/C28H31F4N5O3S/c1-17-23-13-33-37(21-9-7-20(29)8-10-21)24(23)12-18-5-6-19(26(17)18)14-36(15-22-4-3-11-40-22)41(38,39)25-16-35(2)34-27(25)28(30,31)32/h7-10,12-13,16-17,19,22,33H,3-6,11,14-15H2,1-2H3/t17-,19+,22?/m0/s1
InChIKeyXTZMNZZTTAFRTH-IQOYXIRXSA-N
MW593.65 g/mol
LogP4.90
Rot. Bonds7

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

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 67196198) has the molecular formula C28H31F4N5O3S and a molecular weight of 593.65 g/mol. Its IUPAC name is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID67196198
Molecular FormulaC28H31F4N5O3S
Molecular Weight593.65 g/mol
Exact Mass593.21
IUPAC NameN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CCCO1)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2
InChIInChI=1S/C28H31F4N5O3S/c1-17-23-13-33-37(21-9-7-20(29)8-10-21)24(23)12-18-5-6-19(26(17)18)14-36(15-22-4-3-11-40-22)41(38,39)25-16-35(2)34-27(25)28(30,31)32/h7-10,12-13,16-17,19,22,33H,3-6,11,14-15H2,1-2H3/t17-,19+,22?/m0/s1
InChIKeyXTZMNZZTTAFRTH-IQOYXIRXSA-N
XLogP4.90
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 67196198) is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CCCO1)S(=O)(=O)c1cn(C)nc1C(F)(F)F)CC2.
What is the InChIKey of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is XTZMNZZTTAFRTH-IQOYXIRXSA-N. The full InChI is InChI=1S/C28H31F4N5O3S/c1-17-23-13-33-37(21-9-7-20(29)8-10-21)24(23)12-18-5-6-19(26(17)18)14-36(15-22-4-3-11-40-22)41(38,39)25-16-35(2)34-27(25)28(30,31)32/h7-10,12-13,16-17,19,22,33H,3-6,11,14-15H2,1-2H3/t17-,19+,22?/m0/s1.
What are the key properties of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 593.65 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-1-methyl-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 67196198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).