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

C25H19ClFN5O3S2 — CID 72548208

IUPAC[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-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(Cl)nc1)C2
InChIInChI=1S/C25H19ClFN5O3S2/c26-22-6-5-20(14-29-22)37(34,35)31-9-7-17-11-21-16(13-30-32(21)19-3-1-18(27)2-4-19)12-25(17,15-31)23(33)24-28-8-10-36-24/h1-6,8,10-11,13-14H,7,9,12,15H2/t25-/m0/s1
InChIKeyRRHFNAIGVSLEBM-VWLOTQADSA-N
MW556.04 g/mol
LogP4.42
Rot. Bonds5

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

[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 72548208) has the molecular formula C25H19ClFN5O3S2 and a molecular weight of 556.04 g/mol. Its IUPAC name is [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID72548208
Molecular FormulaC25H19ClFN5O3S2
Molecular Weight556.04 g/mol
Exact Mass555.06
IUPAC Name[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-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(Cl)nc1)C2
InChIInChI=1S/C25H19ClFN5O3S2/c26-22-6-5-20(14-29-22)37(34,35)31-9-7-17-11-21-16(13-30-32(21)19-3-1-18(27)2-4-19)12-25(17,15-31)23(33)24-28-8-10-36-24/h1-6,8,10-11,13-14H,7,9,12,15H2/t25-/m0/s1
InChIKeyRRHFNAIGVSLEBM-VWLOTQADSA-N
XLogP4.42
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 72548208) is [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-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(Cl)nc1)C2.
What is the InChIKey of [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is RRHFNAIGVSLEBM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H19ClFN5O3S2/c26-22-6-5-20(14-29-22)37(34,35)31-9-7-17-11-21-16(13-30-32(21)19-3-1-18(27)2-4-19)12-25(17,15-31)23(33)24-28-8-10-36-24/h1-6,8,10-11,13-14H,7,9,12,15H2/t25-/m0/s1.
What are the key properties of [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone?
[(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 556.04 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-6-[(6-chloro-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 72548208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).