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

C35H35F2N5O4S — CID 169136360

IUPAC6-[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
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)N(C)C(=O)C5)c4ccsc4c3C=C(F)/C=C/F)nn2CC1C.C=COCCOC
InChIInChI=1S/C30H25F2N5O2S.C5H10O2/c1-4-26(38)36-16-21-14-24(34-37(21)15-17(36)2)29-23(13-20(32)7-9-31)30-22(8-10-40-30)28(33-29)19-6-5-18-12-27(39)35(3)25(18)11-19;1-3-7-5-4-6-2/h4-11,13-14,17H,1,12,15-16H2,2-3H3;3H,1,4-5H2,2H3/b9-7+,20-13?;
InChIKeyDSCBHKPKRGLZNR-QAWHIABRSA-N
MW659.76 g/mol
LogP6.85
Rot. Bonds9

About 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

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 (PubChem CID 169136360) has the molecular formula C35H35F2N5O4S and a molecular weight of 659.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID169136360
Molecular FormulaC35H35F2N5O4S
Molecular Weight659.76 g/mol
Exact Mass659.24
IUPAC Name6-[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
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)N(C)C(=O)C5)c4ccsc4c3C=C(F)/C=C/F)nn2CC1C.C=COCCOC
InChIInChI=1S/C30H25F2N5O2S.C5H10O2/c1-4-26(38)36-16-21-14-24(34-37(21)15-17(36)2)29-23(13-20(32)7-9-31)30-22(8-10-40-30)28(33-29)19-6-5-18-12-27(39)35(3)25(18)11-19;1-3-7-5-4-6-2/h4-11,13-14,17H,1,12,15-16H2,2-3H3;3H,1,4-5H2,2H3/b9-7+,20-13?;
InChIKeyDSCBHKPKRGLZNR-QAWHIABRSA-N
XLogP6.85
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)N(C)C(=O)C5)c4ccsc4c3C=C(F)/C=C/F)nn2CC1C.C=COCCOC.
What is the InChIKey of 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?
The InChIKey is DSCBHKPKRGLZNR-QAWHIABRSA-N. The full InChI is InChI=1S/C30H25F2N5O2S.C5H10O2/c1-4-26(38)36-16-21-14-24(34-37(21)15-17(36)2)29-23(13-20(32)7-9-31)30-22(8-10-40-30)28(33-29)19-6-5-18-12-27(39)35(3)25(18)11-19;1-3-7-5-4-6-2/h4-11,13-14,17H,1,12,15-16H2,2-3H3;3H,1,4-5H2,2H3/b9-7+,20-13?;.
What are the key properties of 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?
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 has a molecular weight of 659.76 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169136360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).