5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one

C31H28FN5O3S — CID 169134228

IUPAC5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1CCn2cc(-c3nc(-c4ccc(=O)n(C)c4)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nc2C1
InChIInChI=1S/C31H28FN5O3S/c1-5-26(38)37-12-11-36-16-23(33-25(36)17-37)30-28(21-8-7-20(32)14-24(21)40-18(2)3)31-22(10-13-41-31)29(34-30)19-6-9-27(39)35(4)15-19/h5-10,13-16,18H,1,11-12,17H2,2-4H3
InChIKeyFNXFAVLIMMTUAT-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.65
Rot. Bonds6

About 5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one

5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (PubChem CID 169134228) has the molecular formula C31H28FN5O3S and a molecular weight of 569.66 g/mol. Its IUPAC name is 5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
PubChem CID169134228
Molecular FormulaC31H28FN5O3S
Molecular Weight569.66 g/mol
Exact Mass569.19
IUPAC Name5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1CCn2cc(-c3nc(-c4ccc(=O)n(C)c4)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nc2C1
InChIInChI=1S/C31H28FN5O3S/c1-5-26(38)37-12-11-36-16-23(33-25(36)17-37)30-28(21-8-7-20(32)14-24(21)40-18(2)3)31-22(10-13-41-31)29(34-30)19-6-9-27(39)35(4)15-19/h5-10,13-16,18H,1,11-12,17H2,2-4H3
InChIKeyFNXFAVLIMMTUAT-UHFFFAOYSA-N
XLogP5.65
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (CID 169134228) is 5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-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-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is C=CC(=O)N1CCn2cc(-c3nc(-c4ccc(=O)n(C)c4)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nc2C1.
What is the InChIKey of 5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The InChIKey is FNXFAVLIMMTUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3S/c1-5-26(38)37-12-11-36-16-23(33-25(36)17-37)30-28(21-8-7-20(32)14-24(21)40-18(2)3)31-22(10-13-41-31)29(34-30)19-6-9-27(39)35(4)15-19/h5-10,13-16,18H,1,11-12,17H2,2-4H3.
What are the key properties of 5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one has a molecular weight of 569.66 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-(7-prop-2-enoyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 169134228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).