acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid

C54H68F6N22O8 — CID 172965362

About acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid

acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid (PubChem CID 172965362) has the molecular formula C54H68F6N22O8 and a molecular weight of 1267.27 g/mol. Its IUPAC name is acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid
• PubChem CID: 172965362
• Molecular Formula: C54H68F6N22O8
• Molecular Weight: 1267.27 g/mol
• Exact Mass: 1266.55
• IUPAC Name: acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid
• SMILES: CC#N.CC(=O)O.CN(C)C=Nc1cccc(C(=O)N/N=C/N(C)C)n1.COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCC2(F)F)n1.COc1nn(C)cc1C(=O)O.NC1CCC1(F)F.Nc1cccc(-c2nncn2C2CCC2(F)F)n1
• InChI: InChI=1S/C17H17F2N7O2.C12H18N6O.C11H11F2N5.C6H8N2O3.C4H7F2N.C2H3N.C2H4O2/c1-25-8-10(16(24-25)28-2)15(27)22-13-5-3-4-11(21-13)14-23-20-9-26(14)12-6-7-17(12,18)19;1-17(2)8-13-11-7-5-6-10(15-11)12(19)16-14-9-18(3)4;12-11(13)5-4-8(11)18-6-15-17-10(18)7-2-1-3-9(14)16-7;1-8-3-4(6(9)10)5(7-8)11-2;5-4(6)2-1-3(4)7;1-2-3;1-2(3)4/h3-5,8-9,12H,6-7H2,1-2H3,(H,21,22,27);5-9H,1-4H3,(H,16,19);1-3,6,8H,4-5H2,(H2,14,16);3H,1-2H3,(H,9,10);3H,1-2,7H2;1H3;1H3,(H,3,4)/b;13-8?,14-9+
• InChIKey: PCUZBUHAAJMYKP-QTULCBDZSA-N
• XLogP: 6.23
• TPSA: 394.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1267.27
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid?

The IUPAC name of acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid (CID 172965362) is acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid.

What is the SMILES notation for acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid?

The canonical SMILES for acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid is CC#N.CC(=O)O.CN(C)C=Nc1cccc(C(=O)N/N=C/N(C)C)n1.COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CCC2(F)F)n1.COc1nn(C)cc1C(=O)O.NC1CCC1(F)F.Nc1cccc(-c2nncn2C2CCC2(F)F)n1.

What is the InChIKey of acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid?

The InChIKey is PCUZBUHAAJMYKP-QTULCBDZSA-N. The full InChI is InChI=1S/C17H17F2N7O2.C12H18N6O.C11H11F2N5.C6H8N2O3.C4H7F2N.C2H3N.C2H4O2/c1-25-8-10(16(24-25)28-2)15(27)22-13-5-3-4-11(21-13)14-23-20-9-26(14)12-6-7-17(12,18)19;1-17(2)8-13-11-7-5-6-10(15-11)12(19)16-14-9-18(3)4;12-11(13)5-4-8(11)18-6-15-17-10(18)7-2-1-3-9(14)16-7;1-8-3-4(6(9)10)5(7-8)11-2;5-4(6)2-1-3(4)7;1-2-3;1-2(3)4/h3-5,8-9,12H,6-7H2,1-2H3,(H,21,22,27);5-9H,1-4H3,(H,16,19);1-3,6,8H,4-5H2,(H2,14,16);3H,1-2H3,(H,9,10);3H,1-2,7H2;1H3;1H3,(H,3,4)/b;13-8?,14-9+;;;;;.

What are the key properties of acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid?

acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid has a molecular weight of 1267.27 g/mol, XLogP of 6.23, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;acetonitrile;2,2-difluorocyclobutan-1-amine;6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(2,2-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(E)-dimethylaminomethylideneamino]-6-(dimethylaminomethylideneamino)pyridine-2-carboxamide;3-methoxy-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 172965362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).