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

C29H26F2N6O3S2 — CID 72550733

IUPAC[(4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-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(N3CC[C@@H](F)C3)nc1)C2
InChIInChI=1S/C29H26F2N6O3S2/c30-21-1-3-23(4-2-21)37-25-13-20-7-11-36(18-29(20,14-19(25)15-34-37)27(38)28-32-9-12-41-28)42(39,40)24-5-6-26(33-16-24)35-10-8-22(31)17-35/h1-6,9,12-13,15-16,22H,7-8,10-11,14,17-18H2/t22-,29+/m1/s1
InChIKeyZGBUESYPBUJFSQ-MNNSJKJDSA-N
MW608.70 g/mol
LogP4.31
Rot. Bonds6

About [(4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 72550733) has the molecular formula C29H26F2N6O3S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is [(4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID72550733
Molecular FormulaC29H26F2N6O3S2
Molecular Weight608.70 g/mol
Exact Mass608.15
IUPAC Name[(4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-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(N3CC[C@@H](F)C3)nc1)C2
InChIInChI=1S/C29H26F2N6O3S2/c30-21-1-3-23(4-2-21)37-25-13-20-7-11-36(18-29(20,14-19(25)15-34-37)27(38)28-32-9-12-41-28)42(39,40)24-5-6-26(33-16-24)35-10-8-22(31)17-35/h1-6,9,12-13,15-16,22H,7-8,10-11,14,17-18H2/t22-,29+/m1/s1
InChIKeyZGBUESYPBUJFSQ-MNNSJKJDSA-N
XLogP4.31
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone (CID 72550733) is [(4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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(N3CC[C@@H](F)C3)nc1)C2.
What is the InChIKey of [(4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-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 ZGBUESYPBUJFSQ-MNNSJKJDSA-N. The full InChI is InChI=1S/C29H26F2N6O3S2/c30-21-1-3-23(4-2-21)37-25-13-20-7-11-36(18-29(20,14-19(25)15-34-37)27(38)28-32-9-12-41-28)42(39,40)24-5-6-26(33-16-24)35-10-8-22(31)17-35/h1-6,9,12-13,15-16,22H,7-8,10-11,14,17-18H2/t22-,29+/m1/s1.
What are the key properties of [(4aR)-1-(4-fluorophenyl)-6-[[6-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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 608.70 g/mol, XLogP of 4.31, 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-[(3R)-3-fluoropyrrolidin-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 72550733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).