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

C19H25F2N3OS — CID 169140382

IUPAC(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1nccn1C)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H25F2N3OS/c1-13-11-19(4-6-24(13)12-17-22-5-7-23(17)2)18-14(3-8-25-19)9-15(26-18)10-16(20)21/h5,7,9,13,16H,3-4,6,8,10-12H2,1-2H3/t13-,19+/m0/s1
InChIKeyNPUFLNNKJCHTTO-ORAYPTAESA-N
MW381.49 g/mol
LogP3.74
Rot. Bonds4

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

(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169140382) has the molecular formula C19H25F2N3OS and a molecular weight of 381.49 g/mol. Its IUPAC name is (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]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'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169140382
Molecular FormulaC19H25F2N3OS
Molecular Weight381.49 g/mol
Exact Mass381.17
IUPAC Name(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1nccn1C)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C19H25F2N3OS/c1-13-11-19(4-6-24(13)12-17-22-5-7-23(17)2)18-14(3-8-25-19)9-15(26-18)10-16(20)21/h5,7,9,13,16H,3-4,6,8,10-12H2,1-2H3/t13-,19+/m0/s1
InChIKeyNPUFLNNKJCHTTO-ORAYPTAESA-N
XLogP3.74
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]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'-[(1-methylimidazol-2-yl)methyl]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'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169140382) is (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]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'-[(1-methylimidazol-2-yl)methyl]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'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(CCN1Cc1nccn1C)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is NPUFLNNKJCHTTO-ORAYPTAESA-N. The full InChI is InChI=1S/C19H25F2N3OS/c1-13-11-19(4-6-24(13)12-17-22-5-7-23(17)2)18-14(3-8-25-19)9-15(26-18)10-16(20)21/h5,7,9,13,16H,3-4,6,8,10-12H2,1-2H3/t13-,19+/m0/s1.
What are the key properties of (2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 381.49 g/mol, XLogP of 3.74, 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'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169140382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).