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

C26H20F4N6O3S — CID 72549854

IUPAC[(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cnc[nH]1)C2
InChIInChI=1S/C26H20F4N6O3S/c27-19-1-3-20(4-2-19)36-22-10-17-6-8-35(40(38,39)23-13-31-15-33-23)14-25(17,11-16(22)12-34-36)24(37)21-9-18(5-7-32-21)26(28,29)30/h1-5,7,9-10,12-13,15H,6,8,11,14H2,(H,31,33)/t25-/m0/s1
InChIKeyCVAFZWNMSPJAMY-VWLOTQADSA-N
MW572.54 g/mol
LogP4.05
Rot. Bonds5

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

[(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 72549854) has the molecular formula C26H20F4N6O3S and a molecular weight of 572.54 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID72549854
Molecular FormulaC26H20F4N6O3S
Molecular Weight572.54 g/mol
Exact Mass572.13
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cnc[nH]1)C2
InChIInChI=1S/C26H20F4N6O3S/c27-19-1-3-20(4-2-19)36-22-10-17-6-8-35(40(38,39)23-13-31-15-33-23)14-25(17,11-16(22)12-34-36)24(37)21-9-18(5-7-32-21)26(28,29)30/h1-5,7,9-10,12-13,15H,6,8,11,14H2,(H,31,33)/t25-/m0/s1
InChIKeyCVAFZWNMSPJAMY-VWLOTQADSA-N
XLogP4.05
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 72549854) is [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cnc[nH]1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is CVAFZWNMSPJAMY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H20F4N6O3S/c27-19-1-3-20(4-2-19)36-22-10-17-6-8-35(40(38,39)23-13-31-15-33-23)14-25(17,11-16(22)12-34-36)24(37)21-9-18(5-7-32-21)26(28,29)30/h1-5,7,9-10,12-13,15H,6,8,11,14H2,(H,31,33)/t25-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 572.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-(1H-imidazol-5-ylsulfonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 72549854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).