N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine

C103H96F12N26O2 — CID 158860883

About N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine

N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine (PubChem CID 158860883) has the molecular formula C103H96F12N26O2 and a molecular weight of 1958.06 g/mol. Its IUPAC name is N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine.

Molecular Properties

• Compound Name: N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine
• PubChem CID: 158860883
• Molecular Formula: C103H96F12N26O2
• Molecular Weight: 1958.06 g/mol
• Exact Mass: 1956.80
• IUPAC Name: N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine
• SMILES: CN(C)c1ccnc(-c2c(F)cc(F)cc2CNCCn2cccn2)c1.Cc1ccnc(-c2c(F)cc(F)cc2CNCCn2cccn2)c1.Cc1ccnc(-c2c(F)cc(F)cc2CNOn2cccn2)c1.Fc1cc(F)c(-c2ccccn2)c(CNCCn2cccn2)c1.Fc1cc(F)c(-c2ccccn2)c(CNOn2cccn2)c1.[C-]#[N+]c1c(F)cc(CNCCn2cccn2)c(-c2ccccn2)c1F
• InChI: InChI=1S/C19H21F2N5.C18H15F2N5.C18H18F2N4.C17H16F2N4.C16H14F2N4O.C15H12F2N4O/c1-25(2)16-4-6-23-18(12-16)19-14(10-15(20)11-17(19)21)13-22-7-9-26-8-3-5-24-26;1-21-18-14(19)11-13(12-22-8-10-25-9-4-7-24-25)16(17(18)20)15-5-2-3-6-23-15;1-13-3-5-22-17(9-13)18-14(10-15(19)11-16(18)20)12-21-6-8-24-7-2-4-23-24;18-14-10-13(12-20-7-9-23-8-3-6-22-23)17(15(19)11-14)16-4-1-2-5-21-16;1-11-3-5-19-15(7-11)16-12(8-13(17)9-14(16)18)10-21-23-22-6-2-4-20-22;16-12-8-11(10-20-22-21-7-3-6-19-21)15(13(17)9-12)14-4-1-2-5-18-14/h3-6,8,10-12,22H,7,9,13H2,1-2H3;2-7,9,11,22H,8,10,12H2;2-5,7,9-11,21H,6,8,12H2,1H3;1-6,8,10-11,20H,7,9,12H2;2-9,21H,10H2,1H3;1-9,20H,10H2
• InChIKey: JAQFUXBAGIXGAC-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 282.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.06
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine?

The IUPAC name of N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine (CID 158860883) is N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine.

What is the SMILES notation for N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine?

The canonical SMILES for N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine is CN(C)c1ccnc(-c2c(F)cc(F)cc2CNCCn2cccn2)c1.Cc1ccnc(-c2c(F)cc(F)cc2CNCCn2cccn2)c1.Cc1ccnc(-c2c(F)cc(F)cc2CNOn2cccn2)c1.Fc1cc(F)c(-c2ccccn2)c(CNCCn2cccn2)c1.Fc1cc(F)c(-c2ccccn2)c(CNOn2cccn2)c1.[C-]#[N+]c1c(F)cc(CNCCn2cccn2)c(-c2ccccn2)c1F.

What is the InChIKey of N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine?

The InChIKey is JAQFUXBAGIXGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5.C18H15F2N5.C18H18F2N4.C17H16F2N4.C16H14F2N4O.C15H12F2N4O/c1-25(2)16-4-6-23-18(12-16)19-14(10-15(20)11-17(19)21)13-22-7-9-26-8-3-5-24-26;1-21-18-14(19)11-13(12-22-8-10-25-9-4-7-24-25)16(17(18)20)15-5-2-3-6-23-15;1-13-3-5-22-17(9-13)18-14(10-15(19)11-16(18)20)12-21-6-8-24-7-2-4-23-24;18-14-10-13(12-20-7-9-23-8-3-6-22-23)17(15(19)11-14)16-4-1-2-5-21-16;1-11-3-5-19-15(7-11)16-12(8-13(17)9-14(16)18)10-21-23-22-6-2-4-20-22;16-12-8-11(10-20-22-21-7-3-6-19-21)15(13(17)9-12)14-4-1-2-5-18-14/h3-6,8,10-12,22H,7,9,13H2,1-2H3;2-7,9,11,22H,8,10,12H2;2-5,7,9-11,21H,6,8,12H2,1H3;1-6,8,10-11,20H,7,9,12H2;2-9,21H,10H2,1H3;1-9,20H,10H2.

What are the key properties of N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine?

N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine has a molecular weight of 1958.06 g/mol, XLogP of 18.00, 35 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine is sourced from PubChem (CID 158860883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).