[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

C29H25F8N3O3S — CID 134491301

IUPAC[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C([C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCc2[nH]ncc2C1
InChIInChI=1S/C29H25F8N3O3S/c30-19-3-5-20(6-4-19)44(42,43)26-11-9-21(25(41)40-12-10-24-17(15-40)14-38-39-24)23(26)7-1-16-13-18(2-8-22(16)26)27(31,28(32,33)34)29(35,36)37/h2-6,8,13-14,21,23H,1,7,9-12,15H2,(H,38,39)/t21-,23+,26-/m1/s1
InChIKeyPORSIBUYYROMCW-VIICAESSSA-N
MW647.59 g/mol
LogP6.06
Rot. Bonds4

About [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 134491301) has the molecular formula C29H25F8N3O3S and a molecular weight of 647.59 g/mol. Its IUPAC name is [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID134491301
Molecular FormulaC29H25F8N3O3S
Molecular Weight647.59 g/mol
Exact Mass647.15
IUPAC Name[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C([C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCc2[nH]ncc2C1
InChIInChI=1S/C29H25F8N3O3S/c30-19-3-5-20(6-4-19)44(42,43)26-11-9-21(25(41)40-12-10-24-17(15-40)14-38-39-24)23(26)7-1-16-13-18(2-8-22(16)26)27(31,28(32,33)34)29(35,36)37/h2-6,8,13-14,21,23H,1,7,9-12,15H2,(H,38,39)/t21-,23+,26-/m1/s1
InChIKeyPORSIBUYYROMCW-VIICAESSSA-N
XLogP6.06
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.59
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone with MolForge

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Related Compounds

US10273259, Example 611
CID 122679245
[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 134488303
[(3R)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 155031799
cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(1H-pyrazol-4-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
CID 166668987

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (CID 134491301) is [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is O=C([C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCc2[nH]ncc2C1.
What is the InChIKey of [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is PORSIBUYYROMCW-VIICAESSSA-N. The full InChI is InChI=1S/C29H25F8N3O3S/c30-19-3-5-20(6-4-19)44(42,43)26-11-9-21(25(41)40-12-10-24-17(15-40)14-38-39-24)23(26)7-1-16-13-18(2-8-22(16)26)27(31,28(32,33)34)29(35,36)37/h2-6,8,13-14,21,23H,1,7,9-12,15H2,(H,38,39)/t21-,23+,26-/m1/s1.
What are the key properties of [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 647.59 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 134491301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).