N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane

C21H24ClF5N6O — CID 157031405

IUPACN-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane
SMILESCc1c(C(=O)NCc2cn3ncc(Cl)cc3n2)cnn1CCC(F)(F)F.FC1(F)CCCCC1
InChIInChI=1S/C15H14ClF3N6O.C6H10F2/c1-9-12(7-22-24(9)3-2-15(17,18)19)14(26)20-6-11-8-25-13(23-11)4-10(16)5-21-25;7-6(8)4-2-1-3-5-6/h4-5,7-8H,2-3,6H2,1H3,(H,20,26);1-5H2
InChIKeyVCUBOVFFSKHEKN-UHFFFAOYSA-N
MW506.91 g/mol
LogP5.36
Rot. Bonds5

About N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane

N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane (PubChem CID 157031405) has the molecular formula C21H24ClF5N6O and a molecular weight of 506.91 g/mol. Its IUPAC name is N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane.

Molecular Properties

Compound NameN-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane
PubChem CID157031405
Molecular FormulaC21H24ClF5N6O
Molecular Weight506.91 g/mol
Exact Mass506.16
IUPAC NameN-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane
SMILESCc1c(C(=O)NCc2cn3ncc(Cl)cc3n2)cnn1CCC(F)(F)F.FC1(F)CCCCC1
InChIInChI=1S/C15H14ClF3N6O.C6H10F2/c1-9-12(7-22-24(9)3-2-15(17,18)19)14(26)20-6-11-8-25-13(23-11)4-10(16)5-21-25;7-6(8)4-2-1-3-5-6/h4-5,7-8H,2-3,6H2,1H3,(H,20,26);1-5H2
InChIKeyVCUBOVFFSKHEKN-UHFFFAOYSA-N
XLogP5.36
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane with MolForge

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Related Compounds

1,1-difluorocyclohexane;N-[(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 157031002
5-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 166825331
cyclopropane;1,1-difluorocyclohexane;1-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]imidazole-2-carboxamide
CID 157031441
N-[(7-cyanoimidazo[1,2-b]pyridazin-2-yl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide;1,1-difluorocyclohexane
CID 157031797
N-[[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
CID 157031379
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 157030914
tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform
CID 157031608
tert-butyl-[[2-[(S)-(4,4-difluorocyclohexyl)-[[5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylideneamino]-oxidosulfanium
CID 174080868
tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
CID 157030522
2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide
CID 157031187
N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-1,2-oxazole-4-carboxamide;cyclopropane;1,1-difluorocyclohexane
CID 157030956
N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
CID 157031784

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane?
The IUPAC name of N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane (CID 157031405) is N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane.
What is the SMILES notation for N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane?
The canonical SMILES for N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane is Cc1c(C(=O)NCc2cn3ncc(Cl)cc3n2)cnn1CCC(F)(F)F.FC1(F)CCCCC1.
What is the InChIKey of N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane?
The InChIKey is VCUBOVFFSKHEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N6O.C6H10F2/c1-9-12(7-22-24(9)3-2-15(17,18)19)14(26)20-6-11-8-25-13(23-11)4-10(16)5-21-25;7-6(8)4-2-1-3-5-6/h4-5,7-8H,2-3,6H2,1H3,(H,20,26);1-5H2.
What are the key properties of N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane?
N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane has a molecular weight of 506.91 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane is sourced from PubChem (CID 157031405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).