[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C27H22F4N6O3S — CID 142455422

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1cnc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1
InChIInChI=1S/C27H22F4N6O3S/c1-36-15-33-25(35-36)41(39,40)21-8-2-17-10-23-16(13-34-37(23)20-6-4-19(28)5-7-20)11-26(17,12-21)24(38)22-9-3-18(14-32-22)27(29,30)31/h3-7,9-10,13-15,21H,2,8,11-12H2,1H3/t21-,26-/m0/s1
InChIKeyYLQRWEXXECMSPJ-LVXARBLLSA-N
MW586.57 g/mol
LogP4.39
Rot. Bonds5

About [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 142455422) has the molecular formula C27H22F4N6O3S and a molecular weight of 586.57 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID142455422
Molecular FormulaC27H22F4N6O3S
Molecular Weight586.57 g/mol
Exact Mass586.14
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1cnc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1
InChIInChI=1S/C27H22F4N6O3S/c1-36-15-33-25(35-36)41(39,40)21-8-2-17-10-23-16(13-34-37(23)20-6-4-19(28)5-7-20)11-26(17,12-21)24(38)22-9-3-18(14-32-22)27(29,30)31/h3-7,9-10,13-15,21H,2,8,11-12H2,1H3/t21-,26-/m0/s1
InChIKeyYLQRWEXXECMSPJ-LVXARBLLSA-N
XLogP4.39
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 142455422) is [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cn1cnc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is YLQRWEXXECMSPJ-LVXARBLLSA-N. The full InChI is InChI=1S/C27H22F4N6O3S/c1-36-15-33-25(35-36)41(39,40)21-8-2-17-10-23-16(13-34-37(23)20-6-4-19(28)5-7-20)11-26(17,12-21)24(38)22-9-3-18(14-32-22)27(29,30)31/h3-7,9-10,13-15,21H,2,8,11-12H2,1H3/t21-,26-/m0/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 586.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 142455422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).