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

C18H14F4N8OS — CID 134209065

IUPAC1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C(C)F)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C18H14F4N8OS/c1-8(19)13-12(7-24-16-14(13)27-9(2)32-16)29-17(31)28-10-5-11(18(20,21)22)15(23-6-10)30-25-3-4-26-30/h3-8H,1-2H3,(H2,28,29,31)
InChIKeyBAQKYZBRXZZUGJ-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.67
Rot. Bonds4

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

1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134209065) has the molecular formula C18H14F4N8OS and a molecular weight of 466.42 g/mol. Its IUPAC name is 1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134209065
Molecular FormulaC18H14F4N8OS
Molecular Weight466.42 g/mol
Exact Mass466.09
IUPAC Name1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C(C)F)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C18H14F4N8OS/c1-8(19)13-12(7-24-16-14(13)27-9(2)32-16)29-17(31)28-10-5-11(18(20,21)22)15(23-6-10)30-25-3-4-26-30/h3-8H,1-2H3,(H2,28,29,31)
InChIKeyBAQKYZBRXZZUGJ-UHFFFAOYSA-N
XLogP4.67
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1H-1,2,3-triazol-4-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 25138102
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-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 71555618
5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[5,4-c]pyridin-1-ylpyrimidine-4,6-diamine
CID 77107297
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 92044761
US10336761, Example 12
CID 126499877
US10336761, Example 17
CID 135262377
1-[7-(1-Methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 134209420
1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 15602701
4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(thiazol-2-yl)-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 44588952
1-[(4-amino-1,3-thiazol-2-yl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044789
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 92044793

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209065) is 1-[7-(1-fluoroethyl)-2-methyl-[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-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1nc2c(C(C)F)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is BAQKYZBRXZZUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N8OS/c1-8(19)13-12(7-24-16-14(13)27-9(2)32-16)29-17(31)28-10-5-11(18(20,21)22)15(23-6-10)30-25-3-4-26-30/h3-8H,1-2H3,(H2,28,29,31).
What are the key properties of 1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 466.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-fluoroethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134209065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).