(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C28H32F3N5O4S2 — CID 142419375

IUPAC(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4cnc(C(F)(F)F)nc4C)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-15-22)14-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)16-20-13-34-26(28(29,30)31)35-18(20)3/h5-6,12-13,15,17H,4,7-11,14,16H2,1-3H3,(H,33,37)/t17-/m0/s1
InChIKeyVNLKIQXVUKPBCY-KRWDZBQOSA-N
MW623.72 g/mol
LogP4.44
Rot. Bonds7

About (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 142419375) has the molecular formula C28H32F3N5O4S2 and a molecular weight of 623.72 g/mol. Its IUPAC name is (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID142419375
Molecular FormulaC28H32F3N5O4S2
Molecular Weight623.72 g/mol
Exact Mass623.18
IUPAC Name(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4cnc(C(F)(F)F)nc4C)CC2)O[C@@H](C)C3)nc1
InChIInChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-15-22)14-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)16-20-13-34-26(28(29,30)31)35-18(20)3/h5-6,12-13,15,17H,4,7-11,14,16H2,1-3H3,(H,33,37)/t17-/m0/s1
InChIKeyVNLKIQXVUKPBCY-KRWDZBQOSA-N
XLogP4.44
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.72
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide 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-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 142419375) is (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4cnc(C(F)(F)F)nc4C)CC2)O[C@@H](C)C3)nc1.
What is the InChIKey of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is VNLKIQXVUKPBCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-15-22)14-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)16-20-13-34-26(28(29,30)31)35-18(20)3/h5-6,12-13,15,17H,4,7-11,14,16H2,1-3H3,(H,33,37)/t17-/m0/s1.
What are the key properties of (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
(5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 623.72 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 142419375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).