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

C20H18F3N7O2S — CID 134209031

IUPAC1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(-n3cccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C20H18F3N7O2S/c1-10(32-3)15-14(9-25-18-16(15)27-11(2)33-18)29-19(31)28-12-7-13(20(21,22)23)17(24-8-12)30-6-4-5-26-30/h4-10H,1-3H3,(H2,28,29,31)
InChIKeyZWPDIAYVSSRGMC-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.95
Rot. Bonds5

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

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134209031) has the molecular formula C20H18F3N7O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134209031
Molecular FormulaC20H18F3N7O2S
Molecular Weight477.47 g/mol
Exact Mass477.12
IUPAC Name1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(-n3cccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C20H18F3N7O2S/c1-10(32-3)15-14(9-25-18-16(15)27-11(2)33-18)29-19(31)28-12-7-13(20(21,22)23)17(24-8-12)30-6-4-5-26-30/h4-10H,1-3H3,(H2,28,29,31)
InChIKeyZWPDIAYVSSRGMC-UHFFFAOYSA-N
XLogP4.95
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209031) is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea is COC(C)c1c(NC(=O)Nc2cnc(-n3cccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12.
What is the InChIKey of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is ZWPDIAYVSSRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2S/c1-10(32-3)15-14(9-25-18-16(15)27-11(2)33-18)29-19(31)28-12-7-13(20(21,22)23)17(24-8-12)30-6-4-5-26-30/h4-10H,1-3H3,(H2,28,29,31).
What are the key properties of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 477.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-pyrazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134209031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).