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

C19H15F3N8OS — CID 134209523

IUPAC1-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C3CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C19H15F3N8OS/c1-9-27-15-14(10-2-3-10)13(8-24-17(15)32-9)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-8,10H,2-3H2,1H3,(H2,28,29,31)
InChIKeyYPLXUKHJEQDXAP-UHFFFAOYSA-N
MW460.45 g/mol
LogP4.52
Rot. Bonds4

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

1-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134209523) has the molecular formula C19H15F3N8OS and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-(7-cyclopropyl-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-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134209523
Molecular FormulaC19H15F3N8OS
Molecular Weight460.45 g/mol
Exact Mass460.10
IUPAC Name1-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C3CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C19H15F3N8OS/c1-9-27-15-14(10-2-3-10)13(8-24-17(15)32-9)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-8,10H,2-3H2,1H3,(H2,28,29,31)
InChIKeyYPLXUKHJEQDXAP-UHFFFAOYSA-N
XLogP4.52
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclopropyl-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-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209523) is 1-(7-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1nc2c(C3CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is YPLXUKHJEQDXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8OS/c1-9-27-15-14(10-2-3-10)13(8-24-17(15)32-9)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-8,10H,2-3H2,1H3,(H2,28,29,31).
What are the key properties of 1-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-(7-cyclopropyl-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 460.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclopropyl-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 134209523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).