(5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate

C28H36F3N5O4S2 — CID 145273438

IUPAC(5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate
SMILESCCS(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1.O.[H][H]
InChIInChI=1S/C28H32F3N5O3S2.H2O.H2/c1-4-41(38)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)39-27(24(19)40-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31;;/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37);1H2;1H/t17-,18+,41?;;/m0../s1
InChIKeyJJTDXUXWIGMIQL-CTQATBMNSA-N
MW627.76 g/mol
LogP4.44
Rot. Bonds7

About (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate

(5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate (PubChem CID 145273438) has the molecular formula C28H36F3N5O4S2 and a molecular weight of 627.76 g/mol. Its IUPAC name is (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate.

Molecular Properties

Compound Name(5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate
PubChem CID145273438
Molecular FormulaC28H36F3N5O4S2
Molecular Weight627.76 g/mol
Exact Mass627.22
IUPAC Name(5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate
SMILESCCS(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1.O.[H][H]
InChIInChI=1S/C28H32F3N5O3S2.H2O.H2/c1-4-41(38)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)39-27(24(19)40-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31;;/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37);1H2;1H/t17-,18+,41?;;/m0../s1
InChIKeyJJTDXUXWIGMIQL-CTQATBMNSA-N
XLogP4.44
TPSA128.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate with MolForge

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Related Compounds

LY3310756 HCl
CID 126644142
(S)-N-((5-(Ethylsulfonyl)pyridin-2-YL)methyl)-5'-methyl-1-((R)-1-(2-(trifluoromethyl)pyrimidin-5-YL)ethyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-C]pyran]-2'-carboxamide
CID 126644564
(5'S)-5-Methyl-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]
CID 126669412
(5S') inverted question markN-{[5-(Ethylsulfonyl)pyridine-2-yl]methyl}-5'-methyl-1-{(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl}-4',5'-dihydrospiro[piperidine-4,7'thieno[2,3-C]pyran]-2'-carboxamide
CID 126669595
US11008336, Example 16
CID 135317268
N-[(4-ethylsulfonylphenyl)methyl]-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 166630208
US11008336, Example 55
CID 135316758
US10603320, Example 5
CID 142419257
US10603320, Example 7
CID 142419262
US11008336, Example 66
CID 142419283
US11008336, Example 46
CID 142419319
US11008336, Example 25
CID 142419345

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate?
The IUPAC name of (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate (CID 145273438) is (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate.
What is the SMILES notation for (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate?
The canonical SMILES for (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate is CCS(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1.O.[H][H].
What is the InChIKey of (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate?
The InChIKey is JJTDXUXWIGMIQL-CTQATBMNSA-N. The full InChI is InChI=1S/C28H32F3N5O3S2.H2O.H2/c1-4-41(38)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)39-27(24(19)40-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31;;/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37);1H2;1H/t17-,18+,41?;;/m0../s1.
What are the key properties of (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate?
(5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate has a molecular weight of 627.76 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(5-ethylsulfinyl-2-pyridinyl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;molecular hydrogen;hydrate is sourced from PubChem (CID 145273438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).