2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C18H21F2N3OS — CID 169138707

IUPAC2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESFC(F)Cc1cc2c(s1)C1(CCN(Cc3cncnc3)CC1)OCC2
InChIInChI=1S/C18H21F2N3OS/c19-16(20)8-15-7-14-1-6-24-18(17(14)25-15)2-4-23(5-3-18)11-13-9-21-12-22-10-13/h7,9-10,12,16H,1-6,8,11H2
InChIKeyRGGXETGCZQSCIK-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.41
Rot. Bonds4

About 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169138707) has the molecular formula C18H21F2N3OS and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169138707
Molecular FormulaC18H21F2N3OS
Molecular Weight365.45 g/mol
Exact Mass365.14
IUPAC Name2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESFC(F)Cc1cc2c(s1)C1(CCN(Cc3cncnc3)CC1)OCC2
InChIInChI=1S/C18H21F2N3OS/c19-16(20)8-15-7-14-1-6-24-18(17(14)25-15)2-4-23(5-3-18)11-13-9-21-12-22-10-13/h7,9-10,12,16H,1-6,8,11H2
InChIKeyRGGXETGCZQSCIK-UHFFFAOYSA-N
XLogP3.41
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169138707) is 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is FC(F)Cc1cc2c(s1)C1(CCN(Cc3cncnc3)CC1)OCC2.
What is the InChIKey of 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is RGGXETGCZQSCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3OS/c19-16(20)8-15-7-14-1-6-24-18(17(14)25-15)2-4-23(5-3-18)11-13-9-21-12-22-10-13/h7,9-10,12,16H,1-6,8,11H2.
What are the key properties of 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 365.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169138707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).