(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole

C25H26FN3O — CID 10341130

IUPAC(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
SMILESCO[C@@H](c1ccncc1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C25H26FN3O/c1-25-15-18-16-28-29(21-8-6-20(26)7-9-21)23(18)14-19(25)4-3-5-22(25)24(30-2)17-10-12-27-13-11-17/h6-14,16,22,24H,3-5,15H2,1-2H3/t22-,24+,25+/m1/s1
InChIKeyQWFSLIXXBNPKNY-VJTSUQJLSA-N
MW403.50 g/mol
LogP5.54
Rot. Bonds4

About (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole

(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole (PubChem CID 10341130) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole.

Molecular Properties

Compound Name(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
PubChem CID10341130
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
SMILESCO[C@@H](c1ccncc1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C25H26FN3O/c1-25-15-18-16-28-29(21-8-6-20(26)7-9-21)23(18)14-19(25)4-3-5-22(25)24(30-2)17-10-12-27-13-11-17/h6-14,16,22,24H,3-5,15H2,1-2H3/t22-,24+,25+/m1/s1
InChIKeyQWFSLIXXBNPKNY-VJTSUQJLSA-N
XLogP5.54
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
CID 11474124
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-fluorophenyl)ethan-1-ol
CID 9802231
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]pent-4-en-1-ol
CID 9998996
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10000582
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](2-fluorophenyl)methanol
CID 10046928
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-methylphenyl)ethan-1-ol
CID 10319739
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]but-3-en-1-ol
CID 10428095
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H-cyclopenta[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10453115
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluorophenyl)methanol
CID 10454007
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluoro-3-methylphenyl)methanol
CID 10454813
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-tert-butylphenyl)ethan-1-ol
CID 10456872
Glucocorticoids receptor agonist 2
CID 10475384

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole (CID 10341130) is (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole.
What is the SMILES notation for (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The canonical SMILES for (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole is CO[C@@H](c1ccncc1)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The InChIKey is QWFSLIXXBNPKNY-VJTSUQJLSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-25-15-18-16-28-29(21-8-6-20(26)7-9-21)23(18)14-19(25)4-3-5-22(25)24(30-2)17-10-12-27-13-11-17/h6-14,16,22,24H,3-5,15H2,1-2H3/t22-,24+,25+/m1/s1.
What are the key properties of (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole has a molecular weight of 403.50 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole is sourced from PubChem (CID 10341130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).