1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde

C29H36F3N5O2S2 — CID 170605267

IUPAC1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
SMILESCC1Cc2cc(C=O)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1.CCSc1ccc(CNC)nc1
InChIInChI=1S/C20H22F3N3O2S.C9H14N2S/c1-12-7-14-8-16(11-27)29-17(14)19(28-12)3-5-26(6-4-19)13(2)15-9-24-18(25-10-15)20(21,22)23;1-3-12-9-5-4-8(6-10-2)11-7-9/h8-13H,3-7H2,1-2H3;4-5,7,10H,3,6H2,1-2H3
InChIKeyJLDSTNDWHSTOLY-UHFFFAOYSA-N
MW607.77 g/mol
LogP6.30
Rot. Bonds7

About 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde

1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde (PubChem CID 170605267) has the molecular formula C29H36F3N5O2S2 and a molecular weight of 607.77 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde.

Molecular Properties

Compound Name1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
PubChem CID170605267
Molecular FormulaC29H36F3N5O2S2
Molecular Weight607.77 g/mol
Exact Mass607.23
IUPAC Name1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde
SMILESCC1Cc2cc(C=O)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1.CCSc1ccc(CNC)nc1
InChIInChI=1S/C20H22F3N3O2S.C9H14N2S/c1-12-7-14-8-16(11-27)29-17(14)19(28-12)3-5-26(6-4-19)13(2)15-9-24-18(25-10-15)20(21,22)23;1-3-12-9-5-4-8(6-10-2)11-7-9/h8-13H,3-7H2,1-2H3;4-5,7,10H,3,6H2,1-2H3
InChIKeyJLDSTNDWHSTOLY-UHFFFAOYSA-N
XLogP6.30
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde 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
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
US11008336, Example 69
CID 142419322

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
The IUPAC name of 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde (CID 170605267) is 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde.
What is the SMILES notation for 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
The canonical SMILES for 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde is CC1Cc2cc(C=O)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1.CCSc1ccc(CNC)nc1.
What is the InChIKey of 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
The InChIKey is JLDSTNDWHSTOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S.C9H14N2S/c1-12-7-14-8-16(11-27)29-17(14)19(28-12)3-5-26(6-4-19)13(2)15-9-24-18(25-10-15)20(21,22)23;1-3-12-9-5-4-8(6-10-2)11-7-9/h8-13H,3-7H2,1-2H3;4-5,7,10H,3,6H2,1-2H3.
What are the key properties of 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde?
1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde has a molecular weight of 607.77 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfanyl-2-pyridinyl)-N-methylmethanamine;5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbaldehyde is sourced from PubChem (CID 170605267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).