6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide

C18H18F3N7O2 — CID 166825428

IUPAC6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cn3ncc(CNC(=O)CCC(F)(F)F)cc3n2)ncn1
InChIInChI=1S/C18H18F3N7O2/c1-11-4-14(25-10-24-11)17(30)23-8-13-9-28-15(27-13)5-12(7-26-28)6-22-16(29)2-3-18(19,20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,22,29)(H,23,30)
InChIKeyJLRGYRWKVSVPRH-UHFFFAOYSA-N
MW421.38 g/mol
LogP1.72
Rot. Bonds7

About 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide

6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 166825428) has the molecular formula C18H18F3N7O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide
PubChem CID166825428
Molecular FormulaC18H18F3N7O2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cn3ncc(CNC(=O)CCC(F)(F)F)cc3n2)ncn1
InChIInChI=1S/C18H18F3N7O2/c1-11-4-14(25-10-24-11)17(30)23-8-13-9-28-15(27-13)5-12(7-26-28)6-22-16(29)2-3-18(19,20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,22,29)(H,23,30)
InChIKeyJLRGYRWKVSVPRH-UHFFFAOYSA-N
XLogP1.72
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide (CID 166825428) is 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2cn3ncc(CNC(=O)CCC(F)(F)F)cc3n2)ncn1.
What is the InChIKey of 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is JLRGYRWKVSVPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2/c1-11-4-14(25-10-24-11)17(30)23-8-13-9-28-15(27-13)5-12(7-26-28)6-22-16(29)2-3-18(19,20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,22,29)(H,23,30).
What are the key properties of 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide?
6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166825428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).