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

C29H24F4N4O4S — CID 126495936

IUPAC(S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol
SMILESCOc1ccnc(C(O)C23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C3)c1
InChIInChI=1S/C29H24F4N4O4S/c1-41-21-6-8-34-25(11-21)28(38)29-14-17-15-35-37(20-4-2-19(30)3-5-20)26(17)10-18(29)7-9-36(16-29)42(39,40)22-12-23(31)27(33)24(32)13-22/h2-6,8,10-13,15,28,38H,7,9,14,16H2,1H3
InChIKeyRBEGJEKVYYOHDF-UHFFFAOYSA-N
MW600.59 g/mol
LogP4.59
Rot. Bonds6

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

(S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol (PubChem CID 126495936) has the molecular formula C29H24F4N4O4S and a molecular weight of 600.59 g/mol. Its IUPAC name is (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol.

Molecular Properties

Compound Name(S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol
PubChem CID126495936
Molecular FormulaC29H24F4N4O4S
Molecular Weight600.59 g/mol
Exact Mass600.15
IUPAC Name(S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol
SMILESCOc1ccnc(C(O)C23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C3)c1
InChIInChI=1S/C29H24F4N4O4S/c1-41-21-6-8-34-25(11-21)28(38)29-14-17-15-35-37(20-4-2-19(30)3-5-20)26(17)10-18(29)7-9-36(16-29)42(39,40)22-12-23(31)27(33)24(32)13-22/h2-6,8,10-13,15,28,38H,7,9,14,16H2,1H3
InChIKeyRBEGJEKVYYOHDF-UHFFFAOYSA-N
XLogP4.59
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol?
The IUPAC name of (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol (CID 126495936) is (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol.
What is the SMILES notation for (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol?
The canonical SMILES for (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol is COc1ccnc(C(O)C23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)c(F)c(F)c2)C3)c1.
What is the InChIKey of (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol?
The InChIKey is RBEGJEKVYYOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O4S/c1-41-21-6-8-34-25(11-21)28(38)29-14-17-15-35-37(20-4-2-19(30)3-5-20)26(17)10-18(29)7-9-36(16-29)42(39,40)22-12-23(31)27(33)24(32)13-22/h2-6,8,10-13,15,28,38H,7,9,14,16H2,1H3.
What are the key properties of (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol?
(S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol has a molecular weight of 600.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[1-(4-fluorophenyl)-6-(3,4,5-trifluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(4-methoxy-2-pyridinyl)methanol is sourced from PubChem (CID 126495936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).