4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane

C32H36F2N6O2S — CID 176702369

IUPAC4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane
SMILESC=COCCOC.CC.Cn1ncc2cc(-c3nc(-c4cc5n(n4)CCNC5)c(C=C(F)/C=C/F)c4ccsc34)ccc21
InChIInChI=1S/C25H20F2N6S.C5H10O2.C2H6/c1-32-22-3-2-15(10-16(22)13-29-32)23-25-19(5-9-34-25)20(11-17(27)4-6-26)24(30-23)21-12-18-14-28-7-8-33(18)31-21;1-3-7-5-4-6-2;1-2/h2-6,9-13,28H,7-8,14H2,1H3;3H,1,4-5H2,2H3;1-2H3/b6-4+,17-11?;;
InChIKeyHZUKEGWSWDSSIQ-XDWRUKCRSA-N
MW606.74 g/mol
LogP7.43
Rot. Bonds8

About 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane

4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane (PubChem CID 176702369) has the molecular formula C32H36F2N6O2S and a molecular weight of 606.74 g/mol. Its IUPAC name is 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane.

Molecular Properties

Compound Name4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane
PubChem CID176702369
Molecular FormulaC32H36F2N6O2S
Molecular Weight606.74 g/mol
Exact Mass606.26
IUPAC Name4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane
SMILESC=COCCOC.CC.Cn1ncc2cc(-c3nc(-c4cc5n(n4)CCNC5)c(C=C(F)/C=C/F)c4ccsc34)ccc21
InChIInChI=1S/C25H20F2N6S.C5H10O2.C2H6/c1-32-22-3-2-15(10-16(22)13-29-32)23-25-19(5-9-34-25)20(11-17(27)4-6-26)24(30-23)21-12-18-14-28-7-8-33(18)31-21;1-3-7-5-4-6-2;1-2/h2-6,9-13,28H,7-8,14H2,1H3;3H,1,4-5H2,2H3;1-2H3/b6-4+,17-11?;;
InChIKeyHZUKEGWSWDSSIQ-XDWRUKCRSA-N
XLogP7.43
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 169134107
CID 169134107
tert-butyl 2-[4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)thieno[2,3-c]pyridin-5-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 176702231
6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane
CID 169134533
7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one
CID 169134899
5-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylindole-3-carbonitrile
CID 176702724
6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methyl-3H-indol-2-one;1-ethenoxy-2-methoxyethane
CID 169136360
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-fluoroprop-2-en-1-one
CID 170105962
(2S)-N-[(1R)-1-[3-[7-[(3E,5E)-4,6-difluoro-2-(2-methoxyethoxy)hexa-1,3,5-trien-3-yl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]-2,3-dihydroxypropanamide
CID 174101057
1-[2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 176702093
7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one
CID 174099891
N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
CID 169134271
1-[(4S)-2-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 174099578

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane?
The IUPAC name of 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane (CID 176702369) is 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane.
What is the SMILES notation for 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane?
The canonical SMILES for 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane is C=COCCOC.CC.Cn1ncc2cc(-c3nc(-c4cc5n(n4)CCNC5)c(C=C(F)/C=C/F)c4ccsc34)ccc21.
What is the InChIKey of 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane?
The InChIKey is HZUKEGWSWDSSIQ-XDWRUKCRSA-N. The full InChI is InChI=1S/C25H20F2N6S.C5H10O2.C2H6/c1-32-22-3-2-15(10-16(22)13-29-32)23-25-19(5-9-34-25)20(11-17(27)4-6-26)24(30-23)21-12-18-14-28-7-8-33(18)31-21;1-3-7-5-4-6-2;1-2/h2-6,9-13,28H,7-8,14H2,1H3;3H,1,4-5H2,2H3;1-2H3/b6-4+,17-11?;;.
What are the key properties of 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane?
4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane has a molecular weight of 606.74 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-2,4-difluorobuta-1,3-dienyl]-7-(1-methylindazol-5-yl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)thieno[2,3-c]pyridine;ethane;1-ethenoxy-2-methoxyethane is sourced from PubChem (CID 176702369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).