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

C30H28FN5O3S2 — CID 72550509

IUPAC[(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)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)c1cccc(N3CCCC3)c1)C2
InChIInChI=1S/C30H28FN5O3S2/c31-23-6-8-24(9-7-23)36-27-16-22-10-14-35(41(38,39)26-5-3-4-25(17-26)34-12-1-2-13-34)20-30(22,18-21(27)19-33-36)28(37)29-32-11-15-40-29/h3-9,11,15-17,19H,1-2,10,12-14,18,20H2/t30-/m0/s1
InChIKeyVUIOHQCPWDZXAZ-PMERELPUSA-N
MW589.72 g/mol
LogP4.97
Rot. Bonds6

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

[(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 72550509) has the molecular formula C30H28FN5O3S2 and a molecular weight of 589.72 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)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-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID72550509
Molecular FormulaC30H28FN5O3S2
Molecular Weight589.72 g/mol
Exact Mass589.16
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)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)c1cccc(N3CCCC3)c1)C2
InChIInChI=1S/C30H28FN5O3S2/c31-23-6-8-24(9-7-23)36-27-16-22-10-14-35(41(38,39)26-5-3-4-25(17-26)34-12-1-2-13-34)20-30(22,18-21(27)19-33-36)28(37)29-32-11-15-40-29/h3-9,11,15-17,19H,1-2,10,12-14,18,20H2/t30-/m0/s1
InChIKeyVUIOHQCPWDZXAZ-PMERELPUSA-N
XLogP4.97
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 89954179
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CID 89954608
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CID 89954759
CID 89954759
CID 89954841
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CID 72548208

Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)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-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 72550509) is [(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)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-(3-pyrrolidin-1-ylphenyl)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-(3-pyrrolidin-1-ylphenyl)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)c1cccc(N3CCCC3)c1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is VUIOHQCPWDZXAZ-PMERELPUSA-N. The full InChI is InChI=1S/C30H28FN5O3S2/c31-23-6-8-24(9-7-23)36-27-16-22-10-14-35(41(38,39)26-5-3-4-25(17-26)34-12-1-2-13-34)20-30(22,18-21(27)19-33-36)28(37)29-32-11-15-40-29/h3-9,11,15-17,19H,1-2,10,12-14,18,20H2/t30-/m0/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 589.72 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-1-(4-fluorophenyl)-6-(3-pyrrolidin-1-ylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 72550509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).