N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide

C28H29F4N3O3S — CID 58242843

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccc(O)cc1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C28H29F4N3O3S/c1-27-15-20-16-33-35(24-8-6-23(29)7-9-24)26(20)14-21(27)4-5-22(27)17-34(39(37,38)18-28(30,31)32)13-12-19-2-10-25(36)11-3-19/h2-3,6-11,14,16,22,36H,4-5,12-13,15,17-18H2,1H3/t22-,27+/m1/s1
InChIKeyBGAITEZEBSOIRX-AMGIVPHBSA-N
MW563.62 g/mol
LogP5.51
Rot. Bonds8

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide (PubChem CID 58242843) has the molecular formula C28H29F4N3O3S and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide
PubChem CID58242843
Molecular FormulaC28H29F4N3O3S
Molecular Weight563.62 g/mol
Exact Mass563.19
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccc(O)cc1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C28H29F4N3O3S/c1-27-15-20-16-33-35(24-8-6-23(29)7-9-24)26(20)14-21(27)4-5-22(27)17-34(39(37,38)18-28(30,31)32)13-12-19-2-10-25(36)11-3-19/h2-3,6-11,14,16,22,36H,4-5,12-13,15,17-18H2,1H3/t22-,27+/m1/s1
InChIKeyBGAITEZEBSOIRX-AMGIVPHBSA-N
XLogP5.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide (CID 58242843) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccc(O)cc1)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide?
The InChIKey is BGAITEZEBSOIRX-AMGIVPHBSA-N. The full InChI is InChI=1S/C28H29F4N3O3S/c1-27-15-20-16-33-35(24-8-6-23(29)7-9-24)26(20)14-21(27)4-5-22(27)17-34(39(37,38)18-28(30,31)32)13-12-19-2-10-25(36)11-3-19/h2-3,6-11,14,16,22,36H,4-5,12-13,15,17-18H2,1H3/t22-,27+/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]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide has a molecular weight of 563.62 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]ethanesulfonamide is sourced from PubChem (CID 58242843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).