1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C27H27F3N10O2 — CID 57385889

IUPAC1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)CC(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1
InChIInChI=1S/C27H27F3N10O2/c1-37(2)14-24(41)38-16-26(17-38,6-7-31)39-13-20(11-34-39)19-9-23-32-12-22(40(23)35-10-19)18-4-3-5-21(8-18)36-25(42)33-15-27(28,29)30/h3-5,8-13H,6,14-17H2,1-2H3,(H2,33,36,42)
InChIKeyVDPIIPIVONLDJA-UHFFFAOYSA-N
MW580.58 g/mol
LogP2.96
Rot. Bonds8

About 1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[2-(dimethylamino)acetyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385889) has the molecular formula C27H27F3N10O2 and a molecular weight of 580.58 g/mol. Its IUPAC name is 1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[2-(dimethylamino)acetyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57385889
Molecular FormulaC27H27F3N10O2
Molecular Weight580.58 g/mol
Exact Mass580.23
IUPAC Name1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)CC(=O)N1CC(CC#N)(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)C1
InChIInChI=1S/C27H27F3N10O2/c1-37(2)14-24(41)38-16-26(17-38,6-7-31)39-13-20(11-34-39)19-9-23-32-12-22(40(23)35-10-19)18-4-3-5-21(8-18)36-25(42)33-15-27(28,29)30/h3-5,8-13H,6,14-17H2,1-2H3,(H2,33,36,42)
InChIKeyVDPIIPIVONLDJA-UHFFFAOYSA-N
XLogP2.96
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[2-(dimethylamino)acetyl]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-[2-(dimethylamino)acetyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385889) is 1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[2-(dimethylamino)acetyl]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-[2-(dimethylamino)acetyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CN(C)CC(=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-[2-(dimethylamino)acetyl]azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VDPIIPIVONLDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N10O2/c1-37(2)14-24(41)38-16-26(17-38,6-7-31)39-13-20(11-34-39)19-9-23-32-12-22(40(23)35-10-19)18-4-3-5-21(8-18)36-25(42)33-15-27(28,29)30/h3-5,8-13H,6,14-17H2,1-2H3,(H2,33,36,42).
What are the key properties of 1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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-[2-(dimethylamino)acetyl]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 580.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[3-(cyanomethyl)-1-[2-(dimethylamino)acetyl]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 57385889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).