7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide

C21H21F6N9OS — CID 145450831

IUPAC7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide
SMILESCNc1cnc2sc(C)nc2c1C(N(C)C)C(F)(F)F.O=CNc1cnc(-n2nccn2)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N4S.C9H6F3N5O/c1-6-18-9-8(10(19(3)4)12(13,14)15)7(16-2)5-17-11(9)20-6;10-9(11,12)7-3-6(14-5-18)4-13-8(7)17-15-1-2-16-17/h5,10,16H,1-4H3;1-5H,(H,14,18)
InChIKeyXWUATPSPXBXPQQ-UHFFFAOYSA-N
MW561.52 g/mol
LogP4.46
Rot. Bonds6

About 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide

7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide (PubChem CID 145450831) has the molecular formula C21H21F6N9OS and a molecular weight of 561.52 g/mol. Its IUPAC name is 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide.

Molecular Properties

Compound Name7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide
PubChem CID145450831
Molecular FormulaC21H21F6N9OS
Molecular Weight561.52 g/mol
Exact Mass561.15
IUPAC Name7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide
SMILESCNc1cnc2sc(C)nc2c1C(N(C)C)C(F)(F)F.O=CNc1cnc(-n2nccn2)c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N4S.C9H6F3N5O/c1-6-18-9-8(10(19(3)4)12(13,14)15)7(16-2)5-17-11(9)20-6;10-9(11,12)7-3-6(14-5-18)4-13-8(7)17-15-1-2-16-17/h5,10,16H,1-4H3;1-5H,(H,14,18)
InChIKeyXWUATPSPXBXPQQ-UHFFFAOYSA-N
XLogP4.46
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide?
The IUPAC name of 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide (CID 145450831) is 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide.
What is the SMILES notation for 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide?
The canonical SMILES for 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide is CNc1cnc2sc(C)nc2c1C(N(C)C)C(F)(F)F.O=CNc1cnc(-n2nccn2)c(C(F)(F)F)c1.
What is the InChIKey of 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide?
The InChIKey is XWUATPSPXBXPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4S.C9H6F3N5O/c1-6-18-9-8(10(19(3)4)12(13,14)15)7(16-2)5-17-11(9)20-6;10-9(11,12)7-3-6(14-5-18)4-13-8(7)17-15-1-2-16-17/h5,10,16H,1-4H3;1-5H,(H,14,18).
What are the key properties of 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide?
7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide has a molecular weight of 561.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(dimethylamino)-2,2,2-trifluoroethyl]-N,2-dimethyl-[1,3]thiazolo[5,4-b]pyridin-6-amine;N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]formamide is sourced from PubChem (CID 145450831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).