[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

C29H25F5N4O — CID 122676732

IUPAC[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3ccc4nncn4c3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H25F5N4O/c1-27(31,29(32,33)34)21-6-9-23-19(14-21)4-10-24-28(23,15-18-2-7-22(30)8-3-18)12-13-38(24)26(39)20-5-11-25-36-35-17-37(25)16-20/h2-3,5-9,11,14,16-17,24H,4,10,12-13,15H2,1H3/t24-,27?,28-/m1/s1
InChIKeyXVDWNPIRLABYLX-KPEOJYHJSA-N
MW540.54 g/mol
LogP5.96
Rot. Bonds4

About [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (PubChem CID 122676732) has the molecular formula C29H25F5N4O and a molecular weight of 540.54 g/mol. Its IUPAC name is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
PubChem CID122676732
Molecular FormulaC29H25F5N4O
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Name[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3ccc4nncn4c3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H25F5N4O/c1-27(31,29(32,33)34)21-6-9-23-19(14-21)4-10-24-28(23,15-18-2-7-22(30)8-3-18)12-13-38(24)26(39)20-5-11-25-36-35-17-37(25)16-20/h2-3,5-9,11,14,16-17,24H,4,10,12-13,15H2,1H3/t24-,27?,28-/m1/s1
InChIKeyXVDWNPIRLABYLX-KPEOJYHJSA-N
XLogP5.96
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone with MolForge

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Related Compounds

5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzene-1,3-dicarboxylic acid
CID 122676313
2-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-oxoacetamide
CID 122676377
4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122676158
5-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,3-dihydroisoindol-1-one
CID 122676308
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-(hydroxymethyl)propan-1-one
CID 122676435
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4,4-difluorocyclohexyl)methanone
CID 122676403
4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
CID 122676318
4-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122676287
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-morpholin-4-ylmethanone
CID 122676748
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(2-hydroxypropan-2-yl)cyclohexyl]methanone
CID 122676206
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
CID 122676409
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methanone
CID 122676704

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (CID 122676732) is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.
What is the SMILES notation for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The canonical SMILES for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)c3ccc4nncn4c3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The InChIKey is XVDWNPIRLABYLX-KPEOJYHJSA-N. The full InChI is InChI=1S/C29H25F5N4O/c1-27(31,29(32,33)34)21-6-9-23-19(14-21)4-10-24-28(23,15-18-2-7-22(30)8-3-18)12-13-38(24)26(39)20-5-11-25-36-35-17-37(25)16-20/h2-3,5-9,11,14,16-17,24H,4,10,12-13,15H2,1H3/t24-,27?,28-/m1/s1.
What are the key properties of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone has a molecular weight of 540.54 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is sourced from PubChem (CID 122676732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).