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

C29H27FN6O3S2 — CID 72550067

IUPAC[(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCCC3)nc1)C2
InChIInChI=1S/C29H27FN6O3S2/c30-22-3-5-23(6-4-22)36-25-15-21-9-13-35(41(38,39)24-7-8-26(32-18-24)34-11-1-2-12-34)19-29(21,16-20(25)17-33-36)27(37)28-31-10-14-40-28/h3-8,10,14-15,17-18H,1-2,9,11-13,16,19H2/t29-/m0/s1
InChIKeyOWYUNGNGXPLDDN-LJAQVGFWSA-N
MW590.71 g/mol
LogP4.37
Rot. Bonds6

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

[(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 72550067) has the molecular formula C29H27FN6O3S2 and a molecular weight of 590.71 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID72550067
Molecular FormulaC29H27FN6O3S2
Molecular Weight590.71 g/mol
Exact Mass590.16
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCCC3)nc1)C2
InChIInChI=1S/C29H27FN6O3S2/c30-22-3-5-23(6-4-22)36-25-15-21-9-13-35(41(38,39)24-7-8-26(32-18-24)34-11-1-2-12-34)19-29(21,16-20(25)17-33-36)27(37)28-31-10-14-40-28/h3-8,10,14-15,17-18H,1-2,9,11-13,16,19H2/t29-/m0/s1
InChIKeyOWYUNGNGXPLDDN-LJAQVGFWSA-N
XLogP4.37
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 72550067) is [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is O=C(c1nccs1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N3CCCC3)nc1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is OWYUNGNGXPLDDN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27FN6O3S2/c30-22-3-5-23(6-4-22)36-25-15-21-9-13-35(41(38,39)24-7-8-26(32-18-24)34-11-1-2-12-34)19-29(21,16-20(25)17-33-36)27(37)28-31-10-14-40-28/h3-8,10,14-15,17-18H,1-2,9,11-13,16,19H2/t29-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 590.71 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 72550067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).