[6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone

C32H28F3N5OS — CID 135160033

IUPAC[6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
SMILESO=C(c1ccnc(N2CCCC2)c1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Sc1ccc(F)c(F)c1)C2
InChIInChI=1S/C32H28F3N5OS/c33-24-3-5-25(6-4-24)40-29-16-23-10-14-39(42-26-7-8-27(34)28(35)17-26)20-32(23,18-22(29)19-37-40)31(41)21-9-11-36-30(15-21)38-12-1-2-13-38/h3-9,11,15-17,19H,1-2,10,12-14,18,20H2
InChIKeyXHLMHKFGZIUQHU-UHFFFAOYSA-N
MW587.67 g/mol
LogP6.51
Rot. Bonds6

About [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone

[6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone (PubChem CID 135160033) has the molecular formula C32H28F3N5OS and a molecular weight of 587.67 g/mol. Its IUPAC name is [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
PubChem CID135160033
Molecular FormulaC32H28F3N5OS
Molecular Weight587.67 g/mol
Exact Mass587.20
IUPAC Name[6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
SMILESO=C(c1ccnc(N2CCCC2)c1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Sc1ccc(F)c(F)c1)C2
InChIInChI=1S/C32H28F3N5OS/c33-24-3-5-25(6-4-24)40-29-16-23-10-14-39(42-26-7-8-27(34)28(35)17-26)20-32(23,18-22(29)19-37-40)31(41)21-9-11-36-30(15-21)38-12-1-2-13-38/h3-9,11,15-17,19H,1-2,10,12-14,18,20H2
InChIKeyXHLMHKFGZIUQHU-UHFFFAOYSA-N
XLogP6.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?
The IUPAC name of [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone (CID 135160033) is [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone.
What is the SMILES notation for [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?
The canonical SMILES for [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone is O=C(c1ccnc(N2CCCC2)c1)C12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Sc1ccc(F)c(F)c1)C2.
What is the InChIKey of [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?
The InChIKey is XHLMHKFGZIUQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5OS/c33-24-3-5-25(6-4-24)40-29-16-23-10-14-39(42-26-7-8-27(34)28(35)17-26)20-32(23,18-22(29)19-37-40)31(41)21-9-11-36-30(15-21)38-12-1-2-13-38/h3-9,11,15-17,19H,1-2,10,12-14,18,20H2.
What are the key properties of [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone?
[6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone has a molecular weight of 587.67 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-difluorophenyl)sulfanyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone is sourced from PubChem (CID 135160033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).