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

C36H30F4N8O5 — CID 167552283

IUPAC5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(F)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2cc(F)cc(F)c2)cn1
InChIInChI=1S/C18H14F2N4O2.C12H10F2N2.C6H6N2O3/c1-24-17(25)5-3-15(23-24)18(26)22-16-4-2-11(10-21-16)6-12-7-13(19)9-14(20)8-12;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-8-5(9)3-2-4(7-8)6(10)11/h2-5,7-10H,6H2,1H3,(H,21,22,26);1-2,4-7H,3H2,(H2,15,16);2-3H,1H3,(H,10,11)
InChIKeyCOGHBMSYNQGVRD-UHFFFAOYSA-N
MW730.68 g/mol
LogP4.31
Rot. Bonds7

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

5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 167552283) has the molecular formula C36H30F4N8O5 and a molecular weight of 730.68 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid
PubChem CID167552283
Molecular FormulaC36H30F4N8O5
Molecular Weight730.68 g/mol
Exact Mass730.23
IUPAC Name5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(F)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2cc(F)cc(F)c2)cn1
InChIInChI=1S/C18H14F2N4O2.C12H10F2N2.C6H6N2O3/c1-24-17(25)5-3-15(23-24)18(26)22-16-4-2-11(10-21-16)6-12-7-13(19)9-14(20)8-12;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-8-5(9)3-2-4(7-8)6(10)11/h2-5,7-10H,6H2,1H3,(H,21,22,26);1-2,4-7H,3H2,(H2,15,16);2-3H,1H3,(H,10,11)
InChIKeyCOGHBMSYNQGVRD-UHFFFAOYSA-N
XLogP4.31
TPSA187.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.68
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid (CID 167552283) is 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid is Cn1nc(C(=O)Nc2ccc(Cc3cc(F)cc(F)c3)cn2)ccc1=O.Cn1nc(C(=O)O)ccc1=O.Nc1ccc(Cc2cc(F)cc(F)c2)cn1.
What is the InChIKey of 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is COGHBMSYNQGVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2.C12H10F2N2.C6H6N2O3/c1-24-17(25)5-3-15(23-24)18(26)22-16-4-2-11(10-21-16)6-12-7-13(19)9-14(20)8-12;13-10-4-9(5-11(14)6-10)3-8-1-2-12(15)16-7-8;1-8-5(9)3-2-4(7-8)6(10)11/h2-5,7-10H,6H2,1H3,(H,21,22,26);1-2,4-7H,3H2,(H2,15,16);2-3H,1H3,(H,10,11).
What are the key properties of 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid?
5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 730.68 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methyl]pyridin-2-amine;N-[5-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide;1-methyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 167552283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).