N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

C26H27F6N5O3S — CID 58242847

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CC(O)C(F)F)C[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c(C(F)(F)F)n1
InChIInChI=1S/C26H27F6N5O3S/c1-25-10-15-11-33-37(19-7-5-18(27)6-8-19)20(15)9-16(25)3-4-17(25)12-36(13-21(38)24(28)29)41(39,40)22-14-35(2)34-23(22)26(30,31)32/h5-9,11,14,17,21,24,38H,3-4,10,12-13H2,1-2H3/t17-,21?,25+/m1/s1
InChIKeyXIJHNCKWJNLHJE-JKUJKQSUSA-N
MW603.59 g/mol
LogP4.44
Rot. Bonds8

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 58242847) has the molecular formula C26H27F6N5O3S and a molecular weight of 603.59 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID58242847
Molecular FormulaC26H27F6N5O3S
Molecular Weight603.59 g/mol
Exact Mass603.17
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)N(CC(O)C(F)F)C[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c(C(F)(F)F)n1
InChIInChI=1S/C26H27F6N5O3S/c1-25-10-15-11-33-37(19-7-5-18(27)6-8-19)20(15)9-16(25)3-4-17(25)12-36(13-21(38)24(28)29)41(39,40)22-14-35(2)34-23(22)26(30,31)32/h5-9,11,14,17,21,24,38H,3-4,10,12-13H2,1-2H3/t17-,21?,25+/m1/s1
InChIKeyXIJHNCKWJNLHJE-JKUJKQSUSA-N
XLogP4.44
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 58242847) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)N(CC(O)C(F)F)C[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c(C(F)(F)F)n1.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is XIJHNCKWJNLHJE-JKUJKQSUSA-N. The full InChI is InChI=1S/C26H27F6N5O3S/c1-25-10-15-11-33-37(19-7-5-18(27)6-8-19)20(15)9-16(25)3-4-17(25)12-36(13-21(38)24(28)29)41(39,40)22-14-35(2)34-23(22)26(30,31)32/h5-9,11,14,17,21,24,38H,3-4,10,12-13H2,1-2H3/t17-,21?,25+/m1/s1.
What are the key properties of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 603.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(3,3-difluoro-2-hydroxypropyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 58242847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).