[2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine

C33H32F3N5S — CID 174034140

IUPAC[2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine
SMILESC=C(c1ccnc(N2CCCC2)c1)C12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CCN(Sc1ccc(F)c(F)c1)C2
InChIInChI=1S/C33H32F3N5S/c1-22(23-10-12-38-32(16-23)40-13-2-3-14-40)33-19-24(20-37)31(39-27-6-4-26(34)5-7-27)17-25(33)11-15-41(21-33)42-28-8-9-29(35)30(36)18-28/h4-10,12,16-18,20H,1-3,11,13-15,19,21,37H2/b24-20?,39-31+
InChIKeyHSKSPYXAIPUPQW-CRIFLSPRSA-N
MW587.72 g/mol
LogP7.46
Rot. Bonds6

About [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine

[2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine (PubChem CID 174034140) has the molecular formula C33H32F3N5S and a molecular weight of 587.72 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine
PubChem CID174034140
Molecular FormulaC33H32F3N5S
Molecular Weight587.72 g/mol
Exact Mass587.23
IUPAC Name[2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine
SMILESC=C(c1ccnc(N2CCCC2)c1)C12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CCN(Sc1ccc(F)c(F)c1)C2
InChIInChI=1S/C33H32F3N5S/c1-22(23-10-12-38-32(16-23)40-13-2-3-14-40)33-19-24(20-37)31(39-27-6-4-26(34)5-7-27)17-25(33)11-15-41(21-33)42-28-8-9-29(35)30(36)18-28/h4-10,12,16-18,20H,1-3,11,13-15,19,21,37H2/b24-20?,39-31+
InChIKeyHSKSPYXAIPUPQW-CRIFLSPRSA-N
XLogP7.46
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine?
The IUPAC name of [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine (CID 174034140) is [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine.
What is the SMILES notation for [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine?
The canonical SMILES for [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine is C=C(c1ccnc(N2CCCC2)c1)C12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CCN(Sc1ccc(F)c(F)c1)C2.
What is the InChIKey of [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine?
The InChIKey is HSKSPYXAIPUPQW-CRIFLSPRSA-N. The full InChI is InChI=1S/C33H32F3N5S/c1-22(23-10-12-38-32(16-23)40-13-2-3-14-40)33-19-24(20-37)31(39-27-6-4-26(34)5-7-27)17-25(33)11-15-41(21-33)42-28-8-9-29(35)30(36)18-28/h4-10,12,16-18,20H,1-3,11,13-15,19,21,37H2/b24-20?,39-31+.
What are the key properties of [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine?
[2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine has a molecular weight of 587.72 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)sulfanyl-6-(4-fluorophenyl)imino-8a-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]-1,3,4,8-tetrahydroisoquinolin-7-ylidene]methanamine is sourced from PubChem (CID 174034140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).