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

C20H17F3N8OS — CID 134217497

IUPAC1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C3(C)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C20H17F3N8OS/c1-10-28-15-14(19(2)3-4-19)13(9-25-17(15)33-10)30-18(32)29-11-7-12(20(21,22)23)16(24-8-11)31-26-5-6-27-31/h5-9H,3-4H2,1-2H3,(H2,29,30,32)
InChIKeyVXQQQZJXEBXVDY-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.69
Rot. Bonds4

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

1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134217497) has the molecular formula C20H17F3N8OS and a molecular weight of 474.47 g/mol. Its IUPAC name is 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134217497
Molecular FormulaC20H17F3N8OS
Molecular Weight474.47 g/mol
Exact Mass474.12
IUPAC Name1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C3(C)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C20H17F3N8OS/c1-10-28-15-14(19(2)3-4-19)13(9-25-17(15)33-10)30-18(32)29-11-7-12(20(21,22)23)16(24-8-11)31-26-5-6-27-31/h5-9H,3-4H2,1-2H3,(H2,29,30,32)
InChIKeyVXQQQZJXEBXVDY-UHFFFAOYSA-N
XLogP4.69
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134217497) is 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1nc2c(C3(C)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is VXQQQZJXEBXVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8OS/c1-10-28-15-14(19(2)3-4-19)13(9-25-17(15)33-10)30-18(32)29-11-7-12(20(21,22)23)16(24-8-11)31-26-5-6-27-31/h5-9H,3-4H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 474.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-7-(1-methylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134217497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).