4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide

C24H26ClFN10O2 — CID 171436820

IUPAC4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Cl)cc1Nc1cc(CN(C)Cc2nc(N)ccc2F)cc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C24H26ClFN10O2/c1-28-24(37)21-16(9-19(25)32-33-21)30-17-8-13(7-14(22(17)38-4)23-29-12-36(3)34-23)10-35(2)11-18-15(26)5-6-20(27)31-18/h5-9,12H,10-11H2,1-4H3,(H2,27,31)(H,28,37)(H,30,32)/i1D3
InChIKeyNLTUHFPLILPJCO-FIBGUPNXSA-N
MW544.01 g/mol
LogP2.79
Rot. Bonds10

About 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 171436820) has the molecular formula C24H26ClFN10O2 and a molecular weight of 544.01 g/mol. Its IUPAC name is 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID171436820
Molecular FormulaC24H26ClFN10O2
Molecular Weight544.01 g/mol
Exact Mass543.21
IUPAC Name4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Cl)cc1Nc1cc(CN(C)Cc2nc(N)ccc2F)cc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C24H26ClFN10O2/c1-28-24(37)21-16(9-19(25)32-33-21)30-17-8-13(7-14(22(17)38-4)23-29-12-36(3)34-23)10-35(2)11-18-15(26)5-6-20(27)31-18/h5-9,12H,10-11H2,1-4H3,(H2,27,31)(H,28,37)(H,30,32)/i1D3
InChIKeyNLTUHFPLILPJCO-FIBGUPNXSA-N
XLogP2.79
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 171436820) is 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Cl)cc1Nc1cc(CN(C)Cc2nc(N)ccc2F)cc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is NLTUHFPLILPJCO-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H26ClFN10O2/c1-28-24(37)21-16(9-19(25)32-33-21)30-17-8-13(7-14(22(17)38-4)23-29-12-36(3)34-23)10-35(2)11-18-15(26)5-6-20(27)31-18/h5-9,12H,10-11H2,1-4H3,(H2,27,31)(H,28,37)(H,30,32)/i1D3.
What are the key properties of 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 544.01 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(6-amino-3-fluoro-2-pyridinyl)methyl-methylamino]methyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-chloro-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 171436820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).