7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine

C30H32F4N4S — CID 169135356

IUPAC7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine
SMILESC=C1/C(=C\C(=C/C)c2nc(-c3cc(C(C)C)n(CCC)n3)c(C=C(F)/C=C/F)c3sccc23)CNCC1(F)F
InChIInChI=1S/C30H32F4N4S/c1-6-11-38-26(18(3)4)15-25(37-38)28-24(14-22(32)8-10-31)29-23(9-12-39-29)27(36-28)20(7-2)13-21-16-35-17-30(33,34)19(21)5/h7-10,12-15,18,35H,5-6,11,16-17H2,1-4H3/b10-8+,20-7+,21-13-,22-14?
InChIKeyLUXDJDUKLWMVRZ-HYQAKBMTSA-N
MW556.67 g/mol
LogP8.61
Rot. Bonds8

About 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine

7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine (PubChem CID 169135356) has the molecular formula C30H32F4N4S and a molecular weight of 556.67 g/mol. Its IUPAC name is 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine.

Molecular Properties

Compound Name7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine
PubChem CID169135356
Molecular FormulaC30H32F4N4S
Molecular Weight556.67 g/mol
Exact Mass556.23
IUPAC Name7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine
SMILESC=C1/C(=C\C(=C/C)c2nc(-c3cc(C(C)C)n(CCC)n3)c(C=C(F)/C=C/F)c3sccc23)CNCC1(F)F
InChIInChI=1S/C30H32F4N4S/c1-6-11-38-26(18(3)4)15-25(37-38)28-24(14-22(32)8-10-31)29-23(9-12-39-29)27(36-28)20(7-2)13-21-16-35-17-30(33,34)19(21)5/h7-10,12-15,18,35H,5-6,11,16-17H2,1-4H3/b10-8+,20-7+,21-13-,22-14?
InChIKeyLUXDJDUKLWMVRZ-HYQAKBMTSA-N
XLogP8.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10377753, Example 130
CID 124175977
N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
CID 155562494
US20230339900, Example 118
CID 162760816
US20230339900, Example 145
CID 162760955
1-[(6-Fluoropyridin-3-yl)methyl]-6-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[4,3-b]pyridine
CID 155399972
US20230339900, Example 132
CID 162761084
5-(1-Methylpyrazol-4-yl)-3-pyridin-4-ylthieno[3,2-b]pyridine
CID 171934755
5-(1-Methylpyrazol-3-yl)-3-pyridin-4-ylthieno[3,2-b]pyridine
CID 171934756
6-(4-Methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[4,5-b]pyridine
CID 155389064
6-(5-Methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrazolo[4,5-b]pyridine
CID 155389311
1-[(5-Methyl-3-pyridinyl)methyl]-6-(4-methylthiophen-2-yl)pyrazolo[4,5-b]pyridine
CID 155399968
7,8-Dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
CID 139093193

Frequently Asked Questions

What is the IUPAC name of 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine?
The IUPAC name of 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine (CID 169135356) is 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine.
What is the SMILES notation for 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine?
The canonical SMILES for 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine is C=C1/C(=C\C(=C/C)c2nc(-c3cc(C(C)C)n(CCC)n3)c(C=C(F)/C=C/F)c3sccc23)CNCC1(F)F.
What is the InChIKey of 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine?
The InChIKey is LUXDJDUKLWMVRZ-HYQAKBMTSA-N. The full InChI is InChI=1S/C30H32F4N4S/c1-6-11-38-26(18(3)4)15-25(37-38)28-24(14-22(32)8-10-31)29-23(9-12-39-29)27(36-28)20(7-2)13-21-16-35-17-30(33,34)19(21)5/h7-10,12-15,18,35H,5-6,11,16-17H2,1-4H3/b10-8+,20-7+,21-13-,22-14?.
What are the key properties of 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine?
7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine has a molecular weight of 556.67 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine is sourced from PubChem (CID 169135356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).