[6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C23H22F3N5OS — CID 78129003

IUPAC[6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1ccc(-c2nccs2)c(C(=O)N2CC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H22F3N5OS/c1-14-2-4-17(20-27-8-9-33-20)19(30-14)21(32)31-13-22(6-7-22)10-16(31)12-29-18-5-3-15(11-28-18)23(24,25)26/h2-5,8-9,11,16H,6-7,10,12-13H2,1H3,(H,28,29)
InChIKeySAGQGXUSLFIVBB-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.03
Rot. Bonds5

About [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

[6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 78129003) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID78129003
Molecular FormulaC23H22F3N5OS
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC Name[6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESCc1ccc(-c2nccs2)c(C(=O)N2CC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C23H22F3N5OS/c1-14-2-4-17(20-27-8-9-33-20)19(30-14)21(32)31-13-22(6-7-22)10-16(31)12-29-18-5-3-15(11-28-18)23(24,25)26/h2-5,8-9,11,16H,6-7,10,12-13H2,1H3,(H,28,29)
InChIKeySAGQGXUSLFIVBB-UHFFFAOYSA-N
XLogP5.03
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 78129003) is [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is Cc1ccc(-c2nccs2)c(C(=O)N2CC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is SAGQGXUSLFIVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c1-14-2-4-17(20-27-8-9-33-20)19(30-14)21(32)31-13-22(6-7-22)10-16(31)12-29-18-5-3-15(11-28-18)23(24,25)26/h2-5,8-9,11,16H,6-7,10,12-13H2,1H3,(H,28,29).
What are the key properties of [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
[6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 473.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(1,3-thiazol-2-yl)-2-pyridinyl]-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 78129003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).