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

C26H25F3N2O2 — CID 11305564

IUPAC(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol
SMILESCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIInChI=1S/C26H25F3N2O2/c1-26-13-16-14-30-31(19-8-6-18(27)7-9-19)22(16)12-17(26)4-3-5-20(26)25(32)15-10-21(28)24(29)23(11-15)33-2/h6-12,14,20,25,32H,3-5,13H2,1-2H3/t20-,25+,26+/m1/s1
InChIKeyMFEARMWUWKRDRV-BQQUOAEZSA-N
MW454.49 g/mol
LogP5.78
Rot. Bonds4

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

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol (PubChem CID 11305564) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol.

Molecular Properties

Compound Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol
PubChem CID11305564
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol
SMILESCOc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIInChI=1S/C26H25F3N2O2/c1-26-13-16-14-30-31(19-8-6-18(27)7-9-19)22(16)12-17(26)4-3-5-20(26)25(32)15-10-21(28)24(29)23(11-15)33-2/h6-12,14,20,25,32H,3-5,13H2,1-2H3/t20-,25+,26+/m1/s1
InChIKeyMFEARMWUWKRDRV-BQQUOAEZSA-N
XLogP5.78
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 10453115
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Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol?
The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol (CID 11305564) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol.
What is the SMILES notation for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol?
The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol is COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F.
What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol?
The InChIKey is MFEARMWUWKRDRV-BQQUOAEZSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-26-13-16-14-30-31(19-8-6-18(27)7-9-19)22(16)12-17(26)4-3-5-20(26)25(32)15-10-21(28)24(29)23(11-15)33-2/h6-12,14,20,25,32H,3-5,13H2,1-2H3/t20-,25+,26+/m1/s1.
What are the key properties of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol?
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol has a molecular weight of 454.49 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol is sourced from PubChem (CID 11305564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).