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

C27H30F3N9O2 — CID 57387665

IUPAC1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)CC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C27H30F3N9O2/c1-36(2)16-25(40)37-8-6-22(7-9-37)38-15-20(13-33-38)19-11-24-31-14-23(39(24)34-12-19)18-4-3-5-21(10-18)35-26(41)32-17-27(28,29)30/h3-5,10-15,22H,6-9,16-17H2,1-2H3,(H2,32,35,41)
InChIKeyJBNWLBSJGBIISE-UHFFFAOYSA-N
MW569.59 g/mol
LogP3.67
Rot. Bonds7

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

1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387665) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-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-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57387665
Molecular FormulaC27H30F3N9O2
Molecular Weight569.59 g/mol
Exact Mass569.25
IUPAC Name1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)CC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C27H30F3N9O2/c1-36(2)16-25(40)37-8-6-22(7-9-37)38-15-20(13-33-38)19-11-24-31-14-23(39(24)34-12-19)18-4-3-5-21(10-18)35-26(41)32-17-27(28,29)30/h3-5,10-15,22H,6-9,16-17H2,1-2H3,(H2,32,35,41)
InChIKeyJBNWLBSJGBIISE-UHFFFAOYSA-N
XLogP3.67
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-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-[1-[2-(dimethylamino)acetyl]piperidin-4-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-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387665) is 1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-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-[1-[2-(dimethylamino)acetyl]piperidin-4-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-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CN(C)CC(=O)N1CCC(n2cc(-c3cnn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1.
What is the InChIKey of 1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JBNWLBSJGBIISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-36(2)16-25(40)37-8-6-22(7-9-37)38-15-20(13-33-38)19-11-24-31-14-23(39(24)34-12-19)18-4-3-5-21(10-18)35-26(41)32-17-27(28,29)30/h3-5,10-15,22H,6-9,16-17H2,1-2H3,(H2,32,35,41).
What are the key properties of 1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 569.59 g/mol, XLogP of 3.67, 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-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57387665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).