5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one

C31H27F2N5O4S — CID 169133910

IUPAC5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=C(F)C(=O)N1CCn2nc(-c3nc(-c4ccc(=O)n(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C31H27F2N5O4S/c1-18(32)31(40)37-9-10-38-21(17-37)15-24(35-38)29-27(22-6-5-20(33)14-25(22)42-12-11-41-3)30-23(8-13-43-30)28(34-29)19-4-7-26(39)36(2)16-19/h4-8,13-16H,1,9-12,17H2,2-3H3
InChIKeyJXMVCEFFAGNQTM-UHFFFAOYSA-N
MW603.65 g/mol
LogP5.18
Rot. Bonds8

About 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one

5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (PubChem CID 169133910) has the molecular formula C31H27F2N5O4S and a molecular weight of 603.65 g/mol. Its IUPAC name is 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
PubChem CID169133910
Molecular FormulaC31H27F2N5O4S
Molecular Weight603.65 g/mol
Exact Mass603.18
IUPAC Name5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=C(F)C(=O)N1CCn2nc(-c3nc(-c4ccc(=O)n(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C31H27F2N5O4S/c1-18(32)31(40)37-9-10-38-21(17-37)15-24(35-38)29-27(22-6-5-20(33)14-25(22)42-12-11-41-3)30-23(8-13-43-30)28(34-29)19-4-7-26(39)36(2)16-19/h4-8,13-16H,1,9-12,17H2,2-3H3
InChIKeyJXMVCEFFAGNQTM-UHFFFAOYSA-N
XLogP5.18
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (CID 169133910) is 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is C=C(F)C(=O)N1CCn2nc(-c3nc(-c4ccc(=O)n(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cc2C1.
What is the InChIKey of 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The InChIKey is JXMVCEFFAGNQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O4S/c1-18(32)31(40)37-9-10-38-21(17-37)15-24(35-38)29-27(22-6-5-20(33)14-25(22)42-12-11-41-3)30-23(8-13-43-30)28(34-29)19-4-7-26(39)36(2)16-19/h4-8,13-16H,1,9-12,17H2,2-3H3.
What are the key properties of 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one has a molecular weight of 603.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 169133910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).