[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone

C29H23F2N3O3S — CID 142455588

IUPAC[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@](F)(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C29H23F2N3O3S/c30-22-9-11-23(12-10-22)34-26-16-21-13-14-29(31,38(36,37)24-6-2-1-3-7-24)19-28(21,17-20(26)18-33-34)27(35)25-8-4-5-15-32-25/h1-12,15-16,18H,13-14,17,19H2/t28-,29-/m0/s1
InChIKeyMOGXKYWHUAPKNT-VMPREFPWSA-N
MW531.58 g/mol
LogP5.54
Rot. Bonds5

About [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone

[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone (PubChem CID 142455588) has the molecular formula C29H23F2N3O3S and a molecular weight of 531.58 g/mol. Its IUPAC name is [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
PubChem CID142455588
Molecular FormulaC29H23F2N3O3S
Molecular Weight531.58 g/mol
Exact Mass531.14
IUPAC Name[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@](F)(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C29H23F2N3O3S/c30-22-9-11-23(12-10-22)34-26-16-21-13-14-29(31,38(36,37)24-6-2-1-3-7-24)19-28(21,17-20(26)18-33-34)27(35)25-8-4-5-15-32-25/h1-12,15-16,18H,13-14,17,19H2/t28-,29-/m0/s1
InChIKeyMOGXKYWHUAPKNT-VMPREFPWSA-N
XLogP5.54
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone (CID 142455588) is [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@](F)(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?
The InChIKey is MOGXKYWHUAPKNT-VMPREFPWSA-N. The full InChI is InChI=1S/C29H23F2N3O3S/c30-22-9-11-23(12-10-22)34-26-16-21-13-14-29(31,38(36,37)24-6-2-1-3-7-24)19-28(21,17-20(26)18-33-34)27(35)25-8-4-5-15-32-25/h1-12,15-16,18H,13-14,17,19H2/t28-,29-/m0/s1.
What are the key properties of [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone?
[(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone has a molecular weight of 531.58 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-(benzenesulfonyl)-6-fluoro-1-(4-fluorophenyl)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 142455588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).