[(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone

C29H23F4N5O3S — CID 72548677

IUPAC[(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C(F)(F)F)n2)C3)c1
InChIInChI=1S/C29H23F4N5O3S/c1-18-9-11-34-23(13-18)27(39)28-15-19-16-35-38(22-7-5-21(30)6-8-22)24(19)14-20(28)10-12-37(17-28)42(40,41)26-4-2-3-25(36-26)29(31,32)33/h2-9,11,13-14,16H,10,12,15,17H2,1H3/t28-/m0/s1
InChIKeyMYWUJQLZLFBJRZ-NDEPHWFRSA-N
MW597.59 g/mol
LogP5.03
Rot. Bonds5

About [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone

[(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 72548677) has the molecular formula C29H23F4N5O3S and a molecular weight of 597.59 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
PubChem CID72548677
Molecular FormulaC29H23F4N5O3S
Molecular Weight597.59 g/mol
Exact Mass597.15
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
SMILESCc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C(F)(F)F)n2)C3)c1
InChIInChI=1S/C29H23F4N5O3S/c1-18-9-11-34-23(13-18)27(39)28-15-19-16-35-38(22-7-5-21(30)6-8-22)24(19)14-20(28)10-12-37(17-28)42(40,41)26-4-2-3-25(36-26)29(31,32)33/h2-9,11,13-14,16H,10,12,15,17H2,1H3/t28-/m0/s1
InChIKeyMYWUJQLZLFBJRZ-NDEPHWFRSA-N
XLogP5.03
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 72548677) is [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone is Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C(F)(F)F)n2)C3)c1.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The InChIKey is MYWUJQLZLFBJRZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H23F4N5O3S/c1-18-9-11-34-23(13-18)27(39)28-15-19-16-35-38(22-7-5-21(30)6-8-22)24(19)14-20(28)10-12-37(17-28)42(40,41)26-4-2-3-25(36-26)29(31,32)33/h2-9,11,13-14,16H,10,12,15,17H2,1H3/t28-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 597.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 72548677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).