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

C19H23F2N3OS — CID 169140177

IUPAC(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cncnc1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H23F2N3OS/c1-13-8-19(3-4-24(13)11-14-9-22-12-23-10-14)18-15(2-5-25-19)6-16(26-18)7-17(20)21/h6,9-10,12-13,17H,2-5,7-8,11H2,1H3/t13-,19+/m0/s1
InChIKeyVWRIJNQNZJVAOM-ORAYPTAESA-N
MW379.48 g/mol
LogP3.80
Rot. Bonds4

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

(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169140177) has the molecular formula C19H23F2N3OS and a molecular weight of 379.48 g/mol. Its IUPAC name is (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169140177
Molecular FormulaC19H23F2N3OS
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cncnc1)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H23F2N3OS/c1-13-8-19(3-4-24(13)11-14-9-22-12-23-10-14)18-15(2-5-25-19)6-16(26-18)7-17(20)21/h6,9-10,12-13,17H,2-5,7-8,11H2,1H3/t13-,19+/m0/s1
InChIKeyVWRIJNQNZJVAOM-ORAYPTAESA-N
XLogP3.80
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169140177) is (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(CCN1Cc1cncnc1)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is VWRIJNQNZJVAOM-ORAYPTAESA-N. The full InChI is InChI=1S/C19H23F2N3OS/c1-13-8-19(3-4-24(13)11-14-9-22-12-23-10-14)18-15(2-5-25-19)6-16(26-18)7-17(20)21/h6,9-10,12-13,17H,2-5,7-8,11H2,1H3/t13-,19+/m0/s1.
What are the key properties of (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 379.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-(pyrimidin-5-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169140177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).