5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid

C43H38F4N10O8 — CID 167584164

IUPAC5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCOC(=O)c1ccc(=O)n(C)n1.Cn1nc(C(=O)Nc2ccc(Cc3ccc(F)c(F)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C18H14F2N4O2.C12H10F2N2.C7H8N2O3.C6H6N2O3/c1-24-17(25)7-5-15(23-24)18(26)22-16-6-3-12(10-21-16)8-11-2-4-13(19)14(20)9-11;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-9-6(10)4-3-5(8-9)7(11)12-2;1-8-5(9)3-2-4(7-8)6(10)11/h2-7,9-10H,8H2,1H3,(H,21,22,26);1-4,6-7H,5H2,(H2,15,16);3-4H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyHOJKRPPYAASIPS-UHFFFAOYSA-N
MW898.83 g/mol
LogP3.87
Rot. Bonds8

About 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid

5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 167584164) has the molecular formula C43H38F4N10O8 and a molecular weight of 898.83 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid
PubChem CID167584164
Molecular FormulaC43H38F4N10O8
Molecular Weight898.83 g/mol
Exact Mass898.28
IUPAC Name5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCOC(=O)c1ccc(=O)n(C)n1.Cn1nc(C(=O)Nc2ccc(Cc3ccc(F)c(F)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(F)c(F)c2)cn1
InChIInChI=1S/C18H14F2N4O2.C12H10F2N2.C7H8N2O3.C6H6N2O3/c1-24-17(25)7-5-15(23-24)18(26)22-16-6-3-12(10-21-16)8-11-2-4-13(19)14(20)9-11;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-9-6(10)4-3-5(8-9)7(11)12-2;1-8-5(9)3-2-4(7-8)6(10)11/h2-7,9-10H,8H2,1H3,(H,21,22,26);1-4,6-7H,5H2,(H2,15,16);3-4H,1-2H3;2-3H,1H3,(H,10,11)
InChIKeyHOJKRPPYAASIPS-UHFFFAOYSA-N
XLogP3.87
TPSA249.17 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.83
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid (CID 167584164) is 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid is COC(=O)c1ccc(=O)n(C)n1.Cn1nc(C(=O)Nc2ccc(Cc3ccc(F)c(F)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2ccc(F)c(F)c2)cn1.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is HOJKRPPYAASIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2.C12H10F2N2.C7H8N2O3.C6H6N2O3/c1-24-17(25)7-5-15(23-24)18(26)22-16-6-3-12(10-21-16)8-11-2-4-13(19)14(20)9-11;13-10-3-1-8(6-11(10)14)5-9-2-4-12(15)16-7-9;1-9-6(10)4-3-5(8-9)7(11)12-2;1-8-5(9)3-2-4(7-8)6(10)11/h2-7,9-10H,8H2,1H3,(H,21,22,26);1-4,6-7H,5H2,(H2,15,16);3-4H,1-2H3;2-3H,1H3,(H,10,11).
What are the key properties of 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid?
5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 898.83 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;methyl 1-methyl-6-oxopyridazine-3-carboxylate;1-methyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 167584164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).