1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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

C47H61F6N21O6 — CID 172924078

About 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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

1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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 172924078) has the molecular formula C47H61F6N21O6 and a molecular weight of 1130.13 g/mol. Its IUPAC name is 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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: 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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: 172924078
• Molecular Formula: C47H61F6N21O6
• Molecular Weight: 1130.13 g/mol
• Exact Mass: 1129.50
• IUPAC Name: 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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(C(F)F)n1cnnc1-c1cccc(N)n1.CC(N)C(F)F.CN(C)C=Nc1cccc(C(=O)N/N=C/N(C)C)n1.COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C(F)F)n1.COc1nn(C)cc1C(=O)O
• InChI: InChI=1S/C16H17F2N7O2.C12H18N6O.C10H11F2N5.C6H8N2O3.C3H7F2N/c1-9(13(17)18)25-8-19-22-14(25)11-5-4-6-12(20-11)21-15(26)10-7-24(2)23-16(10)27-3;1-17(2)8-13-11-7-5-6-10(15-11)12(19)16-14-9-18(3)4;1-6(9(11)12)17-5-14-16-10(17)7-3-2-4-8(13)15-7;1-8-3-4(6(9)10)5(7-8)11-2;1-2(6)3(4)5/h4-9,13H,1-3H3,(H,20,21,26);5-9H,1-4H3,(H,16,19);2-6,9H,1H3,(H2,13,15);3H,1-2H3,(H,9,10);2-3H,6H2,1H3/b;13-8?,14-9+
• InChIKey: XQLRJTAXCRXRKI-NBZNMJRUSA-N
• XLogP: 5.17
• TPSA: 332.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.13
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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 172924078) is 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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(C(F)F)n1cnnc1-c1cccc(N)n1.CC(N)C(F)F.CN(C)C=Nc1cccc(C(=O)N/N=C/N(C)C)n1.COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C(F)F)n1.COc1nn(C)cc1C(=O)O.

What is the InChIKey of 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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 XQLRJTAXCRXRKI-NBZNMJRUSA-N. The full InChI is InChI=1S/C16H17F2N7O2.C12H18N6O.C10H11F2N5.C6H8N2O3.C3H7F2N/c1-9(13(17)18)25-8-19-22-14(25)11-5-4-6-12(20-11)21-15(26)10-7-24(2)23-16(10)27-3;1-17(2)8-13-11-7-5-6-10(15-11)12(19)16-14-9-18(3)4;1-6(9(11)12)17-5-14-16-10(17)7-3-2-4-8(13)15-7;1-8-3-4(6(9)10)5(7-8)11-2;1-2(6)3(4)5/h4-9,13H,1-3H3,(H,20,21,26);5-9H,1-4H3,(H,16,19);2-6,9H,1H3,(H2,13,15);3H,1-2H3,(H,9,10);2-3H,6H2,1H3/b;13-8?,14-9+;;;.

What are the key properties of 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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?

1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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 1130.13 g/mol, XLogP of 5.17, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoropropan-2-amine;6-[4-(1,1-difluoropropan-2-yl)-1,2,4-triazol-3-yl]pyridin-2-amine;N-[6-[4-(1,1-difluoropropan-2-yl)-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 172924078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).