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

C28H23F4N5O3S — CID 142456281

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1cc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)cn1
InChIInChI=1S/C28H23F4N5O3S/c1-36-16-23(15-34-36)41(39,40)22-8-2-18-10-25-17(13-35-37(25)21-6-4-20(29)5-7-21)11-27(18,12-22)26(38)24-9-3-19(14-33-24)28(30,31)32/h3-7,9-10,13-16,22H,2,8,11-12H2,1H3/t22-,27-/m0/s1
InChIKeyBKJDDRWPCNGVID-CUNXSJBXSA-N
MW585.58 g/mol
LogP4.99
Rot. Bonds5

About [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-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-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 142456281) has the molecular formula C28H23F4N5O3S and a molecular weight of 585.58 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-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-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID142456281
Molecular FormulaC28H23F4N5O3S
Molecular Weight585.58 g/mol
Exact Mass585.15
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCn1cc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)cn1
InChIInChI=1S/C28H23F4N5O3S/c1-36-16-23(15-34-36)41(39,40)22-8-2-18-10-25-17(13-35-37(25)21-6-4-20(29)5-7-21)11-27(18,12-22)26(38)24-9-3-19(14-33-24)28(30,31)32/h3-7,9-10,13-16,22H,2,8,11-12H2,1H3/t22-,27-/m0/s1
InChIKeyBKJDDRWPCNGVID-CUNXSJBXSA-N
XLogP4.99
TPSA99.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-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-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 142456281) is [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cn1cc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)cn1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is BKJDDRWPCNGVID-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H23F4N5O3S/c1-36-16-23(15-34-36)41(39,40)22-8-2-18-10-25-17(13-35-37(25)21-6-4-20(29)5-7-21)11-27(18,12-22)26(38)24-9-3-19(14-33-24)28(30,31)32/h3-7,9-10,13-16,22H,2,8,11-12H2,1H3/t22-,27-/m0/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-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-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 585.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 142456281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).