(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide

C25H24FN3O — CID 10476171

IUPAC(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C25H24FN3O/c1-25-15-17-16-27-29(21-12-10-19(26)11-13-21)23(17)14-18(25)6-5-9-22(25)24(30)28-20-7-3-2-4-8-20/h2-4,7-8,10-14,16,22H,5-6,9,15H2,1H3,(H,28,30)/t22-,25+/m1/s1
InChIKeyTWIQCUVBQJUIHK-RDGATRHJSA-N
MW401.49 g/mol
LogP5.40
Rot. Bonds3

About (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide

(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide (PubChem CID 10476171) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide
PubChem CID10476171
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C25H24FN3O/c1-25-15-17-16-27-29(21-12-10-19(26)11-13-21)23(17)14-18(25)6-5-9-22(25)24(30)28-20-7-3-2-4-8-20/h2-4,7-8,10-14,16,22H,5-6,9,15H2,1H3,(H,28,30)/t22-,25+/m1/s1
InChIKeyTWIQCUVBQJUIHK-RDGATRHJSA-N
XLogP5.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide?
The IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide (CID 10476171) is (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide.
What is the SMILES notation for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide?
The canonical SMILES for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)Nc1ccccc1.
What is the InChIKey of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide?
The InChIKey is TWIQCUVBQJUIHK-RDGATRHJSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-25-15-17-16-27-29(21-12-10-19(26)11-13-21)23(17)14-18(25)6-5-9-22(25)24(30)28-20-7-3-2-4-8-20/h2-4,7-8,10-14,16,22H,5-6,9,15H2,1H3,(H,28,30)/t22-,25+/m1/s1.
What are the key properties of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide?
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide is sourced from PubChem (CID 10476171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).