3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C34H36F3N7O2 — CID 148617485

IUPAC3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(CC4CC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1
InChIInChI=1S/C34H36F3N7O2/c1-21-2-5-25(16-28(21)29-8-9-31-39-30(20-44(31)41-29)40-32(45)24-6-7-24)33(46)38-27-15-23(14-26(17-27)34(35,36)37)19-43-12-10-42(11-13-43)18-22-3-4-22/h2,5,8-9,14-17,20,22,24H,3-4,6-7,10-13,18-19H2,1H3,(H,38,46)(H,40,45)
InChIKeyNFOVXAFXDZNRLL-UHFFFAOYSA-N
MW631.70 g/mol
LogP5.85
Rot. Bonds9

About 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 148617485) has the molecular formula C34H36F3N7O2 and a molecular weight of 631.70 g/mol. Its IUPAC name is 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID148617485
Molecular FormulaC34H36F3N7O2
Molecular Weight631.70 g/mol
Exact Mass631.29
IUPAC Name3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(CC4CC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1
InChIInChI=1S/C34H36F3N7O2/c1-21-2-5-25(16-28(21)29-8-9-31-39-30(20-44(31)41-29)40-32(45)24-6-7-24)33(46)38-27-15-23(14-26(17-27)34(35,36)37)19-43-12-10-42(11-13-43)18-22-3-4-22/h2,5,8-9,14-17,20,22,24H,3-4,6-7,10-13,18-19H2,1H3,(H,38,46)(H,40,45)
InChIKeyNFOVXAFXDZNRLL-UHFFFAOYSA-N
XLogP5.85
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 148617485) is 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(CC4CC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1.
What is the InChIKey of 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is NFOVXAFXDZNRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O2/c1-21-2-5-25(16-28(21)29-8-9-31-39-30(20-44(31)41-29)40-32(45)24-6-7-24)33(46)38-27-15-23(14-26(17-27)34(35,36)37)19-43-12-10-42(11-13-43)18-22-3-4-22/h2,5,8-9,14-17,20,22,24H,3-4,6-7,10-13,18-19H2,1H3,(H,38,46)(H,40,45).
What are the key properties of 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 631.70 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 148617485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).