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

C18H12ClF3N8OS — CID 134217628

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2sc(C(F)(F)F)nc2c1C1CC1
InChIInChI=1S/C18H12ClF3N8OS/c19-10-5-9(6-23-14(10)30-25-3-4-26-30)27-17(31)28-11-7-24-15-13(12(11)8-1-2-8)29-16(32-15)18(20,21)22/h3-8H,1-2H2,(H2,27,28,31)
InChIKeyUKUPDSPONQWISR-UHFFFAOYSA-N
MW480.86 g/mol
LogP4.86
Rot. Bonds4

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 134217628) has the molecular formula C18H12ClF3N8OS and a molecular weight of 480.86 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
PubChem CID134217628
Molecular FormulaC18H12ClF3N8OS
Molecular Weight480.86 g/mol
Exact Mass480.05
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2sc(C(F)(F)F)nc2c1C1CC1
InChIInChI=1S/C18H12ClF3N8OS/c19-10-5-9(6-23-14(10)30-25-3-4-26-30)27-17(31)28-11-7-24-15-13(12(11)8-1-2-8)29-16(32-15)18(20,21)22/h3-8H,1-2H2,(H2,27,28,31)
InChIKeyUKUPDSPONQWISR-UHFFFAOYSA-N
XLogP4.86
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.86
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134209070
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-ethoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134209159
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 134217397
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 162670250
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(7-cyclopropylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609767
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(2-(difluoromethyl)thieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609790
1-(benzo[d]thiazol-7-yl)-N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609961
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(7-methylthieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610094
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(7-(difluoromethyl)thieno[2,3-c]pyridin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610220
1-(2-aminobenzo[d]thiazol-7-yl)-N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610440
US9884048, Example 68
CID 121416471
2-(2-chloro-6-fluorophenyl)-N-pyridazin-3-yl-[1,3]thiazolo[5,4-c]pyridin-4-amine
CID 66801351

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 134217628) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2sc(C(F)(F)F)nc2c1C1CC1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The InChIKey is UKUPDSPONQWISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N8OS/c19-10-5-9(6-23-14(10)30-25-3-4-26-30)27-17(31)28-11-7-24-15-13(12(11)8-1-2-8)29-16(32-15)18(20,21)22/h3-8H,1-2H2,(H2,27,28,31).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 480.86 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-cyclopropyl-2-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 134217628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).