5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C22H14F4N4O2S — CID 59394461

IUPAC5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1F)n1ccc2cc(Oc3ncnc4c3CSC4)ccc21
InChIInChI=1S/C22H14F4N4O2S/c23-19-15(22(24,25)26)2-1-3-16(19)29-21(31)30-7-6-12-8-13(4-5-18(12)30)32-20-14-9-33-10-17(14)27-11-28-20/h1-8,11H,9-10H2,(H,29,31)
InChIKeyYMXKYXWPWJHZAV-UHFFFAOYSA-N
MW474.44 g/mol
LogP6.21
Rot. Bonds3

About 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394461) has the molecular formula C22H14F4N4O2S and a molecular weight of 474.44 g/mol. Its IUPAC name is 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394461
Molecular FormulaC22H14F4N4O2S
Molecular Weight474.44 g/mol
Exact Mass474.08
IUPAC Name5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1F)n1ccc2cc(Oc3ncnc4c3CSC4)ccc21
InChIInChI=1S/C22H14F4N4O2S/c23-19-15(22(24,25)26)2-1-3-16(19)29-21(31)30-7-6-12-8-13(4-5-18(12)30)32-20-14-9-33-10-17(14)27-11-28-20/h1-8,11H,9-10H2,(H,29,31)
InChIKeyYMXKYXWPWJHZAV-UHFFFAOYSA-N
XLogP6.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394461) is 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1F)n1ccc2cc(Oc3ncnc4c3CSC4)ccc21.
What is the InChIKey of 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is YMXKYXWPWJHZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O2S/c23-19-15(22(24,25)26)2-1-3-16(19)29-21(31)30-7-6-12-8-13(4-5-18(12)30)32-20-14-9-33-10-17(14)27-11-28-20/h1-8,11H,9-10H2,(H,29,31).
What are the key properties of 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yloxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).