2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone

C29H34F3N5O3S2 — CID 146214023

IUPAC2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone
SMILESCCS(=O)c1ccc(CNCC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C29H34F3N5O3S2/c1-4-42(39)23-6-5-22(34-16-23)15-33-17-24(38)25-12-20-11-18(2)40-28(26(20)41-25)7-9-37(10-8-28)19(3)21-13-35-27(36-14-21)29(30,31)32/h5-6,12-14,16,18-19,33H,4,7-11,15,17H2,1-3H3/t18-,19+,42?/m0/s1
InChIKeyOFWMLDLWFVOPLN-RXWALREOSA-N
MW621.75 g/mol
LogP5.07
Rot. Bonds9

About 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone

2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone (PubChem CID 146214023) has the molecular formula C29H34F3N5O3S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone
PubChem CID146214023
Molecular FormulaC29H34F3N5O3S2
Molecular Weight621.75 g/mol
Exact Mass621.21
IUPAC Name2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone
SMILESCCS(=O)c1ccc(CNCC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C29H34F3N5O3S2/c1-4-42(39)23-6-5-22(34-16-23)15-33-17-24(38)25-12-20-11-18(2)40-28(26(20)41-25)7-9-37(10-8-28)19(3)21-13-35-27(36-14-21)29(30,31)32/h5-6,12-14,16,18-19,33H,4,7-11,15,17H2,1-3H3/t18-,19+,42?/m0/s1
InChIKeyOFWMLDLWFVOPLN-RXWALREOSA-N
XLogP5.07
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone?
The IUPAC name of 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone (CID 146214023) is 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone.
What is the SMILES notation for 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone?
The canonical SMILES for 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone is CCS(=O)c1ccc(CNCC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1.
What is the InChIKey of 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone?
The InChIKey is OFWMLDLWFVOPLN-RXWALREOSA-N. The full InChI is InChI=1S/C29H34F3N5O3S2/c1-4-42(39)23-6-5-22(34-16-23)15-33-17-24(38)25-12-20-11-18(2)40-28(26(20)41-25)7-9-37(10-8-28)19(3)21-13-35-27(36-14-21)29(30,31)32/h5-6,12-14,16,18-19,33H,4,7-11,15,17H2,1-3H3/t18-,19+,42?/m0/s1.
What are the key properties of 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone?
2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone has a molecular weight of 621.75 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfinyl-2-pyridinyl)methylamino]-1-[(5S)-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]ethanone is sourced from PubChem (CID 146214023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).