6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one

C18H17F3N4O2S — CID 66743503

IUPAC6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)CC(F)(F)F)CC2)Nc2cc(-c3ccncc3)sc21
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)10-14(26)25-7-3-17(4-8-25)23-12-9-13(11-1-5-22-6-2-11)28-15(12)16(27)24-17/h1-2,5-6,9,23H,3-4,7-8,10H2,(H,24,27)
InChIKeySODBIRBRAROXNH-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.24
Rot. Bonds2

About 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one

6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one (PubChem CID 66743503) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one
PubChem CID66743503
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)CC(F)(F)F)CC2)Nc2cc(-c3ccncc3)sc21
InChIInChI=1S/C18H17F3N4O2S/c19-18(20,21)10-14(26)25-7-3-17(4-8-25)23-12-9-13(11-1-5-22-6-2-11)28-15(12)16(27)24-17/h1-2,5-6,9,23H,3-4,7-8,10H2,(H,24,27)
InChIKeySODBIRBRAROXNH-UHFFFAOYSA-N
XLogP3.24
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one?
The IUPAC name of 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one (CID 66743503) is 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one?
The canonical SMILES for 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)CC(F)(F)F)CC2)Nc2cc(-c3ccncc3)sc21.
What is the InChIKey of 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one?
The InChIKey is SODBIRBRAROXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c19-18(20,21)10-14(26)25-7-3-17(4-8-25)23-12-9-13(11-1-5-22-6-2-11)28-15(12)16(27)24-17/h1-2,5-6,9,23H,3-4,7-8,10H2,(H,24,27).
What are the key properties of 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one?
6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one has a molecular weight of 410.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-yl-1'-(3,3,3-trifluoropropanoyl)spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-piperidine]-4-one is sourced from PubChem (CID 66743503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).