1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea

C23H23F3N8O2S — CID 134208911

IUPAC1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCOCCN(c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1
InChIInChI=1S/C23H23F3N8O2S/c1-13-30-19-20(33(9-10-36-2)15-4-5-15)17(12-27-21(19)37-13)32-22(35)31-14-3-6-18(34-28-7-8-29-34)16(11-14)23(24,25)26/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H2,31,32,35)
InChIKeyPIBBTPYWXWQIOJ-UHFFFAOYSA-N
MW532.55 g/mol
LogP4.86
Rot. Bonds8

About 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea

1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 134208911) has the molecular formula C23H23F3N8O2S and a molecular weight of 532.55 g/mol. Its IUPAC name is 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea
PubChem CID134208911
Molecular FormulaC23H23F3N8O2S
Molecular Weight532.55 g/mol
Exact Mass532.16
IUPAC Name1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCOCCN(c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1
InChIInChI=1S/C23H23F3N8O2S/c1-13-30-19-20(33(9-10-36-2)15-4-5-15)17(12-27-21(19)37-13)32-22(35)31-14-3-6-18(34-28-7-8-29-34)16(11-14)23(24,25)26/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H2,31,32,35)
InChIKeyPIBBTPYWXWQIOJ-UHFFFAOYSA-N
XLogP4.86
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea (CID 134208911) is 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea is COCCN(c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)C1CC1.
What is the InChIKey of 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is PIBBTPYWXWQIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O2S/c1-13-30-19-20(33(9-10-36-2)15-4-5-15)17(12-27-21(19)37-13)32-22(35)31-14-3-6-18(34-28-7-8-29-34)16(11-14)23(24,25)26/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea?
1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 532.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134208911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).