1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C27H23F3N10O4S — CID 57385638

IUPAC1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1oncc1S(=O)(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1
InChIInChI=1S/C27H23F3N10O4S/c1-17-23(12-36-44-17)45(42,43)38-15-26(16-38,5-6-31)39-13-20(10-34-39)19-8-24-32-11-22(40(24)35-9-19)18-3-2-4-21(7-18)37-25(41)33-14-27(28,29)30/h2-4,7-13H,5,14-16H2,1H3,(H2,33,37,41)
InChIKeyAUVDBPSEEJIJLU-UHFFFAOYSA-N
MW640.61 g/mol
LogP3.55
Rot. Bonds8

About 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385638) has the molecular formula C27H23F3N10O4S and a molecular weight of 640.61 g/mol. Its IUPAC name is 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57385638
Molecular FormulaC27H23F3N10O4S
Molecular Weight640.61 g/mol
Exact Mass640.16
IUPAC Name1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1oncc1S(=O)(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1
InChIInChI=1S/C27H23F3N10O4S/c1-17-23(12-36-44-17)45(42,43)38-15-26(16-38,5-6-31)39-13-20(10-34-39)19-8-24-32-11-22(40(24)35-9-19)18-3-2-4-21(7-18)37-25(41)33-14-27(28,29)30/h2-4,7-13H,5,14-16H2,1H3,(H2,33,37,41)
InChIKeyAUVDBPSEEJIJLU-UHFFFAOYSA-N
XLogP3.55
TPSA176.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.61
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385638) is 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cc1oncc1S(=O)(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1.
What is the InChIKey of 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is AUVDBPSEEJIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N10O4S/c1-17-23(12-36-44-17)45(42,43)38-15-26(16-38,5-6-31)39-13-20(10-34-39)19-8-24-32-11-22(40(24)35-9-19)18-3-2-4-21(7-18)37-25(41)33-14-27(28,29)30/h2-4,7-13H,5,14-16H2,1H3,(H2,33,37,41).
What are the key properties of 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 640.61 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[3-(cyanomethyl)-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57385638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).