(3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol

C30H35FN6O4S — CID 56848493

IUPAC(3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CC[C@@H](O)C2)C1
InChIInChI=1S/C30H35FN6O4S/c31-24-1-3-25(4-2-24)37-28-15-23-7-10-36(21-30(23,16-22(28)17-33-37)20-34-9-8-26(38)19-34)42(39,40)27-5-6-29(32-18-27)35-11-13-41-14-12-35/h1-6,15,17-18,26,38H,7-14,16,19-21H2/t26-,30+/m1/s1
InChIKeyZERAZEWSDNRPQI-VIZCGCQYSA-N
MW594.71 g/mol
LogP2.33
Rot. Bonds6

About (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol (PubChem CID 56848493) has the molecular formula C30H35FN6O4S and a molecular weight of 594.71 g/mol. Its IUPAC name is (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol
PubChem CID56848493
Molecular FormulaC30H35FN6O4S
Molecular Weight594.71 g/mol
Exact Mass594.24
IUPAC Name(3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CC[C@@H](O)C2)C1
InChIInChI=1S/C30H35FN6O4S/c31-24-1-3-25(4-2-24)37-28-15-23-7-10-36(21-30(23,16-22(28)17-33-37)20-34-9-8-26(38)19-34)42(39,40)27-5-6-29(32-18-27)35-11-13-41-14-12-35/h1-6,15,17-18,26,38H,7-14,16,19-21H2/t26-,30+/m1/s1
InChIKeyZERAZEWSDNRPQI-VIZCGCQYSA-N
XLogP2.33
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol (CID 56848493) is (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol is O=S(=O)(c1ccc(N2CCOCC2)nc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CC[C@@H](O)C2)C1.
What is the InChIKey of (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol?
The InChIKey is ZERAZEWSDNRPQI-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H35FN6O4S/c31-24-1-3-25(4-2-24)37-28-15-23-7-10-36(21-30(23,16-22(28)17-33-37)20-34-9-8-26(38)19-34)42(39,40)27-5-6-29(32-18-27)35-11-13-41-14-12-35/h1-6,15,17-18,26,38H,7-14,16,19-21H2/t26-,30+/m1/s1.
What are the key properties of (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol has a molecular weight of 594.71 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(4aS)-1-(4-fluorophenyl)-6-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 56848493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).