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

C28H26F3N9O2 — CID 57385892

IUPAC1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(C(=O)N2CC(CC#N)(n3cc(-c4cnn5c(-c6cccc(NC(=O)NCC(F)(F)F)c6)cnc5c4)cn3)C2)CC1
InChIInChI=1S/C28H26F3N9O2/c1-26(5-6-26)24(41)38-16-27(17-38,7-8-32)39-14-20(12-35-39)19-10-23-33-13-22(40(23)36-11-19)18-3-2-4-21(9-18)37-25(42)34-15-28(29,30)31/h2-4,9-14H,5-7,15-17H2,1H3,(H2,34,37,42)
InChIKeyIVYUYBHZCQCMMU-UHFFFAOYSA-N
MW577.57 g/mol
LogP4.19
Rot. Bonds7

About 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)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-(1-methylcyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385892) has the molecular formula C28H26F3N9O2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)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-(1-methylcyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57385892
Molecular FormulaC28H26F3N9O2
Molecular Weight577.57 g/mol
Exact Mass577.22
IUPAC Name1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1(C(=O)N2CC(CC#N)(n3cc(-c4cnn5c(-c6cccc(NC(=O)NCC(F)(F)F)c6)cnc5c4)cn3)C2)CC1
InChIInChI=1S/C28H26F3N9O2/c1-26(5-6-26)24(41)38-16-27(17-38,7-8-32)39-14-20(12-35-39)19-10-23-33-13-22(40(23)36-11-19)18-3-2-4-21(9-18)37-25(42)34-15-28(29,30)31/h2-4,9-14H,5-7,15-17H2,1H3,(H2,34,37,42)
InChIKeyIVYUYBHZCQCMMU-UHFFFAOYSA-N
XLogP4.19
TPSA133.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)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-(1-methylcyclopropanecarbonyl)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-(1-methylcyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385892) is 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)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-(1-methylcyclopropanecarbonyl)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-(1-methylcyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC1(C(=O)N2CC(CC#N)(n3cc(-c4cnn5c(-c6cccc(NC(=O)NCC(F)(F)F)c6)cnc5c4)cn3)C2)CC1.
What is the InChIKey of 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IVYUYBHZCQCMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O2/c1-26(5-6-26)24(41)38-16-27(17-38,7-8-32)39-14-20(12-35-39)19-10-23-33-13-22(40(23)36-11-19)18-3-2-4-21(9-18)37-25(42)34-15-28(29,30)31/h2-4,9-14H,5-7,15-17H2,1H3,(H2,34,37,42).
What are the key properties of 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)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-(1-methylcyclopropanecarbonyl)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 577.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[3-(cyanomethyl)-1-(1-methylcyclopropanecarbonyl)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 57385892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).