1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C23H21F3N6OS — CID 148687645

IUPAC1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCCC1(c2c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc3sc(C)nc23)CC1
InChIInChI=1S/C23H21F3N6OS/c1-3-22(4-5-22)18-15(12-28-21-19(18)31-13(2)34-21)10-16(33)8-14-9-17(23(24,25)26)20(27-11-14)32-29-6-7-30-32/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyNSVCWBZFFYNJSY-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.79
Rot. Bonds7

About 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 148687645) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID148687645
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC Name1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCCC1(c2c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc3sc(C)nc23)CC1
InChIInChI=1S/C23H21F3N6OS/c1-3-22(4-5-22)18-15(12-28-21-19(18)31-13(2)34-21)10-16(33)8-14-9-17(23(24,25)26)20(27-11-14)32-29-6-7-30-32/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyNSVCWBZFFYNJSY-UHFFFAOYSA-N
XLogP4.79
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 148687645) is 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is CCC1(c2c(CC(=O)Cc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc3sc(C)nc23)CC1.
What is the InChIKey of 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is NSVCWBZFFYNJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c1-3-22(4-5-22)18-15(12-28-21-19(18)31-13(2)34-21)10-16(33)8-14-9-17(23(24,25)26)20(27-11-14)32-29-6-7-30-32/h6-7,9,11-12H,3-5,8,10H2,1-2H3.
What are the key properties of 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 486.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-ethylcyclopropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 148687645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).