6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine

C33H35FN4O2S — CID 169135462

IUPAC6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C33H35FN4O2S/c1-33(2,3)20-38-19-24(18-36-38)31-29(26-8-7-25(34)16-28(26)40-13-12-39-4)32-27(10-14-41-32)30(37-31)22-5-6-23-17-35-11-9-21(23)15-22/h5-8,10,14-16,18-19,35H,9,11-13,17,20H2,1-4H3
InChIKeyNLECVRADPCHQKM-UHFFFAOYSA-N
MW570.73 g/mol
LogP7.35
Rot. Bonds8

About 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine

6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (PubChem CID 169135462) has the molecular formula C33H35FN4O2S and a molecular weight of 570.73 g/mol. Its IUPAC name is 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine.

Molecular Properties

Compound Name6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
PubChem CID169135462
Molecular FormulaC33H35FN4O2S
Molecular Weight570.73 g/mol
Exact Mass570.25
IUPAC Name6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C33H35FN4O2S/c1-33(2,3)20-38-19-24(18-36-38)31-29(26-8-7-25(34)16-28(26)40-13-12-39-4)32-27(10-14-41-32)30(37-31)22-5-6-23-17-35-11-9-21(23)15-22/h5-8,10,14-16,18-19,35H,9,11-13,17,20H2,1-4H3
InChIKeyNLECVRADPCHQKM-UHFFFAOYSA-N
XLogP7.35
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The IUPAC name of 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine (CID 169135462) is 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine.
What is the SMILES notation for 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The canonical SMILES for 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is COCCOc1cc(F)ccc1-c1c(-c2cnn(CC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
The InChIKey is NLECVRADPCHQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O2S/c1-33(2,3)20-38-19-24(18-36-38)31-29(26-8-7-25(34)16-28(26)40-13-12-39-4)32-27(10-14-41-32)30(37-31)22-5-6-23-17-35-11-9-21(23)15-22/h5-8,10,14-16,18-19,35H,9,11-13,17,20H2,1-4H3.
What are the key properties of 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine?
6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine has a molecular weight of 570.73 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine is sourced from PubChem (CID 169135462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).