(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole

C30H26F3N3O2S — CID 147878104

IUPAC(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(F)(F)c3ccccn3)C2)cc1
InChIInChI=1S/C30H26F3N3O2S/c1-20-5-12-24(13-6-20)39(37,38)25-14-7-21-16-27-26(35-19-36(27)23-10-8-22(31)9-11-23)18-29(21,17-25)30(32,33)28-4-2-3-15-34-28/h2-6,8-13,15-16,19,25H,7,14,17-18H2,1H3/t25-,29+/m0/s1
InChIKeyHZXFTZAQHIKFRT-ABYGYWHVSA-N
MW549.62 g/mol
LogP6.46
Rot. Bonds5

About (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole

(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole (PubChem CID 147878104) has the molecular formula C30H26F3N3O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole.

Molecular Properties

Compound Name(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole
PubChem CID147878104
Molecular FormulaC30H26F3N3O2S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Name(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole
SMILESCc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(F)(F)c3ccccn3)C2)cc1
InChIInChI=1S/C30H26F3N3O2S/c1-20-5-12-24(13-6-20)39(37,38)25-14-7-21-16-27-26(35-19-36(27)23-10-8-22(31)9-11-23)18-29(21,17-25)30(32,33)28-4-2-3-15-34-28/h2-6,8-13,15-16,19,25H,7,14,17-18H2,1H3/t25-,29+/m0/s1
InChIKeyHZXFTZAQHIKFRT-ABYGYWHVSA-N
XLogP6.46
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole?
The IUPAC name of (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole (CID 147878104) is (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole.
What is the SMILES notation for (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole?
The canonical SMILES for (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole is Cc1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(ncn4-c4ccc(F)cc4)C[C@]3(C(F)(F)c3ccccn3)C2)cc1.
What is the InChIKey of (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole?
The InChIKey is HZXFTZAQHIKFRT-ABYGYWHVSA-N. The full InChI is InChI=1S/C30H26F3N3O2S/c1-20-5-12-24(13-6-20)39(37,38)25-14-7-21-16-27-26(35-19-36(27)23-10-8-22(31)9-11-23)18-29(21,17-25)30(32,33)28-4-2-3-15-34-28/h2-6,8-13,15-16,19,25H,7,14,17-18H2,1H3/t25-,29+/m0/s1.
What are the key properties of (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole?
(4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole has a molecular weight of 549.62 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S)-4a-[difluoro(pyridin-2-yl)methyl]-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]benzimidazole is sourced from PubChem (CID 147878104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).