6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid

C26H28F3N5O4S2 — CID 170605284

IUPAC6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid
SMILESCC1Cc2cc(C(=O)NCc3ccc(S(=O)O)cn3)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1
InChIInChI=1S/C26H28F3N5O4S2/c1-15-9-17-10-21(23(35)31-13-19-3-4-20(14-30-19)40(36)37)39-22(17)25(38-15)5-7-34(8-6-25)16(2)18-11-32-24(33-12-18)26(27,28)29/h3-4,10-12,14-16H,5-9,13H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyDLRYIQDBXLJYPA-UHFFFAOYSA-N
MW595.67 g/mol
LogP4.48
Rot. Bonds6

About 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid

6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid (PubChem CID 170605284) has the molecular formula C26H28F3N5O4S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid.

Molecular Properties

Compound Name6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid
PubChem CID170605284
Molecular FormulaC26H28F3N5O4S2
Molecular Weight595.67 g/mol
Exact Mass595.15
IUPAC Name6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid
SMILESCC1Cc2cc(C(=O)NCc3ccc(S(=O)O)cn3)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1
InChIInChI=1S/C26H28F3N5O4S2/c1-15-9-17-10-21(23(35)31-13-19-3-4-20(14-30-19)40(36)37)39-22(17)25(38-15)5-7-34(8-6-25)16(2)18-11-32-24(33-12-18)26(27,28)29/h3-4,10-12,14-16H,5-9,13H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyDLRYIQDBXLJYPA-UHFFFAOYSA-N
XLogP4.48
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid?
The IUPAC name of 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid (CID 170605284) is 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid.
What is the SMILES notation for 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid?
The canonical SMILES for 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid is CC1Cc2cc(C(=O)NCc3ccc(S(=O)O)cn3)sc2C2(CCN(C(C)c3cnc(C(F)(F)F)nc3)CC2)O1.
What is the InChIKey of 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid?
The InChIKey is DLRYIQDBXLJYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S2/c1-15-9-17-10-21(23(35)31-13-19-3-4-20(14-30-19)40(36)37)39-22(17)25(38-15)5-7-34(8-6-25)16(2)18-11-32-24(33-12-18)26(27,28)29/h3-4,10-12,14-16H,5-9,13H2,1-2H3,(H,31,35)(H,36,37).
What are the key properties of 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid?
6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid has a molecular weight of 595.67 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonyl]amino]methyl]pyridine-3-sulfinic acid is sourced from PubChem (CID 170605284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).