(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol

C27H27F3N2O2 — CID 164614432

IUPAC(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol
SMILESCOc1cc([C@@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIInChI=1S/C27H27F3N2O2/c1-26-14-16-15-31-32(20-9-7-19(28)8-10-20)22(16)12-17(26)5-4-6-24(26)27(2,33)18-11-21(29)25(30)23(13-18)34-3/h7-13,15,24,33H,4-6,14H2,1-3H3/t24-,26-,27+/m0/s1
InChIKeyXNMYFBXYVIUDKT-DOEKTCAHSA-N
MW468.52 g/mol
LogP5.95
Rot. Bonds4

About (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol

(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol (PubChem CID 164614432) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol
PubChem CID164614432
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol
SMILESCOc1cc([C@@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIInChI=1S/C27H27F3N2O2/c1-26-14-16-15-31-32(20-9-7-19(28)8-10-20)22(16)12-17(26)5-4-6-24(26)27(2,33)18-11-21(29)25(30)23(13-18)34-3/h7-13,15,24,33H,4-6,14H2,1-3H3/t24-,26-,27+/m0/s1
InChIKeyXNMYFBXYVIUDKT-DOEKTCAHSA-N
XLogP5.95
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol?
The IUPAC name of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol (CID 164614432) is (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol is COc1cc([C@@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F.
What is the InChIKey of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol?
The InChIKey is XNMYFBXYVIUDKT-DOEKTCAHSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-26-14-16-15-31-32(20-9-7-19(28)8-10-20)22(16)12-17(26)5-4-6-24(26)27(2,33)18-11-21(29)25(30)23(13-18)34-3/h7-13,15,24,33H,4-6,14H2,1-3H3/t24-,26-,27+/m0/s1.
What are the key properties of (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol?
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol has a molecular weight of 468.52 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(3,4-difluoro-5-methoxyphenyl)ethanol is sourced from PubChem (CID 164614432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).