N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane

C29H44F5N7O2 — CID 157030770

IUPACN-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane
SMILESC/N=C(C)/C(=N\C)C(=O)NCc1cn2ncc(CNC(=O)CCC(F)(F)F)cc2n1.C1CC1.CC.FC1(F)CCCCC1
InChIInChI=1S/C18H22F3N7O2.C6H10F2.C3H6.C2H6/c1-11(22-2)16(23-3)17(30)25-9-13-10-28-14(27-13)6-12(8-26-28)7-24-15(29)4-5-18(19,20)21;7-6(8)4-2-1-3-5-6;1-2-3-1;1-2/h6,8,10H,4-5,7,9H2,1-3H3,(H,24,29)(H,25,30);1-5H2;1-3H2;1-2H3/b22-11+,23-16+;;;
InChIKeySVOUFUJZLRJNQP-PVFWMBRFSA-N
MW617.71 g/mol
LogP6.25
Rot. Bonds8

About N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane

N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane (PubChem CID 157030770) has the molecular formula C29H44F5N7O2 and a molecular weight of 617.71 g/mol. Its IUPAC name is N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane.

Molecular Properties

Compound NameN-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane
PubChem CID157030770
Molecular FormulaC29H44F5N7O2
Molecular Weight617.71 g/mol
Exact Mass617.35
IUPAC NameN-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane
SMILESC/N=C(C)/C(=N\C)C(=O)NCc1cn2ncc(CNC(=O)CCC(F)(F)F)cc2n1.C1CC1.CC.FC1(F)CCCCC1
InChIInChI=1S/C18H22F3N7O2.C6H10F2.C3H6.C2H6/c1-11(22-2)16(23-3)17(30)25-9-13-10-28-14(27-13)6-12(8-26-28)7-24-15(29)4-5-18(19,20)21;7-6(8)4-2-1-3-5-6;1-2-3-1;1-2/h6,8,10H,4-5,7,9H2,1-3H3,(H,24,29)(H,25,30);1-5H2;1-3H2;1-2H3/b22-11+,23-16+;;;
InChIKeySVOUFUJZLRJNQP-PVFWMBRFSA-N
XLogP6.25
TPSA113.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane with MolForge

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Related Compounds

US10166214, Example 46
CID 86294245
N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-(3,3-difluoropiperidin-1-yl)-8-methylimidazo[1,2-b]pyridazine-3-carboxamide
CID 132090172
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-6-(3,3-difluoropiperidin-1-yl)-8-methylimidazo[1,2-b]pyridazine-3-carboxamide
CID 132090173
N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-6-(3,3-difluoropiperidin-1-yl)-8-methylimidazo[1,2-b]pyridazine-3-carboxamide
CID 132090214
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-8-methyl-6-(2-oxo-3-propan-2-ylimidazolidin-1-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 132090330
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-6-(3,3-difluoropyrrolidin-1-yl)-8-methylimidazo[1,2-b]pyridazine-3-carboxamide
CID 132110967
6-[[4-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 140559001
4-(2,2-Difluoroethenyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one;ethane
CID 143347759
4-(2,2-Difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one;ethane;propane
CID 143347761
CID 143497317
CID 143497317
N-[(5R)-5-[(E)-but-2-en-2-yl]-1-[3-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen
CID 144737927
1-[[2-[(4,4-Difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]imidazolidin-2-one
CID 154642657

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane?
The IUPAC name of N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane (CID 157030770) is N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane.
What is the SMILES notation for N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane?
The canonical SMILES for N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane is C/N=C(C)/C(=N\C)C(=O)NCc1cn2ncc(CNC(=O)CCC(F)(F)F)cc2n1.C1CC1.CC.FC1(F)CCCCC1.
What is the InChIKey of N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane?
The InChIKey is SVOUFUJZLRJNQP-PVFWMBRFSA-N. The full InChI is InChI=1S/C18H22F3N7O2.C6H10F2.C3H6.C2H6/c1-11(22-2)16(23-3)17(30)25-9-13-10-28-14(27-13)6-12(8-26-28)7-24-15(29)4-5-18(19,20)21;7-6(8)4-2-1-3-5-6;1-2-3-1;1-2/h6,8,10H,4-5,7,9H2,1-3H3,(H,24,29)(H,25,30);1-5H2;1-3H2;1-2H3/b22-11+,23-16+;;;.
What are the key properties of N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane?
N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane has a molecular weight of 617.71 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[2,3-bis(methylimino)butanoylamino]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;cyclopropane;1,1-difluorocyclohexane;ethane is sourced from PubChem (CID 157030770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).