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

C22H20F5N9OS — CID 134211636

IUPAC1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)N1CC(F)(F)C1
InChIInChI=1S/C22H20F5N9OS/c1-3-15(35-9-21(23,24)10-35)16-14(8-29-19-17(16)32-11(2)38-19)34-20(37)33-12-6-13(22(25,26)27)18(28-7-12)36-30-4-5-31-36/h4-8,15H,3,9-10H2,1-2H3,(H2,33,34,37)
InChIKeyNJWUPIXRDSYHJJ-UHFFFAOYSA-N
MW553.52 g/mol
LogP5.04
Rot. Bonds6

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

1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134211636) has the molecular formula C22H20F5N9OS and a molecular weight of 553.52 g/mol. Its IUPAC name is 1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-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-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134211636
Molecular FormulaC22H20F5N9OS
Molecular Weight553.52 g/mol
Exact Mass553.14
IUPAC Name1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)N1CC(F)(F)C1
InChIInChI=1S/C22H20F5N9OS/c1-3-15(35-9-21(23,24)10-35)16-14(8-29-19-17(16)32-11(2)38-19)34-20(37)33-12-6-13(22(25,26)27)18(28-7-12)36-30-4-5-31-36/h4-8,15H,3,9-10H2,1-2H3,(H2,33,34,37)
InChIKeyNJWUPIXRDSYHJJ-UHFFFAOYSA-N
XLogP5.04
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-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-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134211636) is 1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-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-(3,3-difluoroazetidin-1-yl)propyl]-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-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)N1CC(F)(F)C1.
What is the InChIKey of 1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is NJWUPIXRDSYHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N9OS/c1-3-15(35-9-21(23,24)10-35)16-14(8-29-19-17(16)32-11(2)38-19)34-20(37)33-12-6-13(22(25,26)27)18(28-7-12)36-30-4-5-31-36/h4-8,15H,3,9-10H2,1-2H3,(H2,33,34,37).
What are the key properties of 1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-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 553.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-(3,3-difluoroazetidin-1-yl)propyl]-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 134211636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).