[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone

C29H23F3N4O3S — CID 72548214

IUPAC[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-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)c2ccc(F)c(F)c2)C3)c1
InChIInChI=1S/C29H23F3N4O3S/c1-18-8-10-33-26(12-18)28(37)29-15-19-16-34-36(22-4-2-21(30)3-5-22)27(19)13-20(29)9-11-35(17-29)40(38,39)23-6-7-24(31)25(32)14-23/h2-8,10,12-14,16H,9,11,15,17H2,1H3/t29-/m0/s1
InChIKeyLMNKFOVFTAOZMX-LJAQVGFWSA-N
MW564.59 g/mol
LogP4.90
Rot. Bonds5

About [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone

[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone (PubChem CID 72548214) has the molecular formula C29H23F3N4O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone
PubChem CID72548214
Molecular FormulaC29H23F3N4O3S
Molecular Weight564.59 g/mol
Exact Mass564.14
IUPAC Name[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-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)c2ccc(F)c(F)c2)C3)c1
InChIInChI=1S/C29H23F3N4O3S/c1-18-8-10-33-26(12-18)28(37)29-15-19-16-34-36(22-4-2-21(30)3-5-22)27(19)13-20(29)9-11-35(17-29)40(38,39)23-6-7-24(31)25(32)14-23/h2-8,10,12-14,16H,9,11,15,17H2,1H3/t29-/m0/s1
InChIKeyLMNKFOVFTAOZMX-LJAQVGFWSA-N
XLogP4.90
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The IUPAC name of [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone (CID 72548214) is [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-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)c2ccc(F)c(F)c2)C3)c1.
What is the InChIKey of [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone?
The InChIKey is LMNKFOVFTAOZMX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H23F3N4O3S/c1-18-8-10-33-26(12-18)28(37)29-15-19-16-34-36(22-4-2-21(30)3-5-22)27(19)13-20(29)9-11-35(17-29)40(38,39)23-6-7-24(31)25(32)14-23/h2-8,10,12-14,16H,9,11,15,17H2,1H3/t29-/m0/s1.
What are the key properties of [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone?
[(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone has a molecular weight of 564.59 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 72548214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).