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

C29H25F3N4O4S — CID 175785617

IUPAC(R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol
SMILESCOc1ccnc(C(O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)cc(F)c2)C3)c1
InChIInChI=1S/C29H25F3N4O4S/c1-40-24-6-8-33-26(14-24)28(37)29-15-18-16-34-36(23-4-2-20(30)3-5-23)27(18)10-19(29)7-9-35(17-29)41(38,39)25-12-21(31)11-22(32)13-25/h2-6,8,10-14,16,28,37H,7,9,15,17H2,1H3/t28?,29-/m0/s1
InChIKeyQSFOBXXBSNQVLH-XIJSCUBXSA-N
MW582.60 g/mol
LogP4.45
Rot. Bonds6

About (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol

(R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol (PubChem CID 175785617) has the molecular formula C29H25F3N4O4S and a molecular weight of 582.60 g/mol. Its IUPAC name is (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol.

Molecular Properties

Compound Name(R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol
PubChem CID175785617
Molecular FormulaC29H25F3N4O4S
Molecular Weight582.60 g/mol
Exact Mass582.15
IUPAC Name(R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol
SMILESCOc1ccnc(C(O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)cc(F)c2)C3)c1
InChIInChI=1S/C29H25F3N4O4S/c1-40-24-6-8-33-26(14-24)28(37)29-15-18-16-34-36(23-4-2-20(30)3-5-23)27(18)10-19(29)7-9-35(17-29)41(38,39)25-12-21(31)11-22(32)13-25/h2-6,8,10-14,16,28,37H,7,9,15,17H2,1H3/t28?,29-/m0/s1
InChIKeyQSFOBXXBSNQVLH-XIJSCUBXSA-N
XLogP4.45
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol?
The IUPAC name of (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol (CID 175785617) is (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol.
What is the SMILES notation for (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol?
The canonical SMILES for (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol is COc1ccnc(C(O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)cc(F)c2)C3)c1.
What is the InChIKey of (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol?
The InChIKey is QSFOBXXBSNQVLH-XIJSCUBXSA-N. The full InChI is InChI=1S/C29H25F3N4O4S/c1-40-24-6-8-33-26(14-24)28(37)29-15-18-16-34-36(23-4-2-20(30)3-5-23)27(18)10-19(29)7-9-35(17-29)41(38,39)25-12-21(31)11-22(32)13-25/h2-6,8,10-14,16,28,37H,7,9,15,17H2,1H3/t28?,29-/m0/s1.
What are the key properties of (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol?
(R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol has a molecular weight of 582.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4aR)-6-(3,5-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol is sourced from PubChem (CID 175785617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).