[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone

C31H32FN3O4S — CID 142456294

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
SMILESO=C(c1ccc(C2CC2)cn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)C1CCOCC1)C2
InChIInChI=1S/C31H32FN3O4S/c32-24-5-7-25(8-6-24)35-29-15-23-4-9-27(40(37,38)26-11-13-39-14-12-26)17-31(23,16-22(29)19-34-35)30(36)28-10-3-21(18-33-28)20-1-2-20/h3,5-8,10,15,18-20,26-27H,1-2,4,9,11-14,16-17H2/t27-,31-/m0/s1
InChIKeyQBVYJQOTFCKNTH-DHIFEGFHSA-N
MW561.68 g/mol
LogP5.24
Rot. Bonds6

About [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone (PubChem CID 142456294) has the molecular formula C31H32FN3O4S and a molecular weight of 561.68 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
PubChem CID142456294
Molecular FormulaC31H32FN3O4S
Molecular Weight561.68 g/mol
Exact Mass561.21
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone
SMILESO=C(c1ccc(C2CC2)cn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)C1CCOCC1)C2
InChIInChI=1S/C31H32FN3O4S/c32-24-5-7-25(8-6-24)35-29-15-23-4-9-27(40(37,38)26-11-13-39-14-12-26)17-31(23,16-22(29)19-34-35)30(36)28-10-3-21(18-33-28)20-1-2-20/h3,5-8,10,15,18-20,26-27H,1-2,4,9,11-14,16-17H2/t27-,31-/m0/s1
InChIKeyQBVYJQOTFCKNTH-DHIFEGFHSA-N
XLogP5.24
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone (CID 142456294) is [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone is O=C(c1ccc(C2CC2)cn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)C1CCOCC1)C2.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?
The InChIKey is QBVYJQOTFCKNTH-DHIFEGFHSA-N. The full InChI is InChI=1S/C31H32FN3O4S/c32-24-5-7-25(8-6-24)35-29-15-23-4-9-27(40(37,38)26-11-13-39-14-12-26)17-31(23,16-22(29)19-34-35)30(36)28-10-3-21(18-33-28)20-1-2-20/h3,5-8,10,15,18-20,26-27H,1-2,4,9,11-14,16-17H2/t27-,31-/m0/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone has a molecular weight of 561.68 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(oxan-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-cyclopropyl-2-pyridinyl)methanone is sourced from PubChem (CID 142456294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).