N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C28H31F2N7O3 — CID 168989069

About N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168989069) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168989069
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: [H]/N=C/c1c(N[C@@H]2CCCOC2)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1C[C@@H](C)[C@@H](N)C1
• InChI: InChI=1S/C28H31F2N7O3/c1-16-13-36(14-21(16)32)26-18(12-31)22(33-17-4-3-11-40-15-17)7-8-23(26)34-28(39)24-9-10-25(38)37(35-24)27-19(29)5-2-6-20(27)30/h2,5-10,12,16-17,21,31,33H,3-4,11,13-15,32H2,1H3,(H,34,39)/b31-12+/t16-,17-,21+/m1/s1
• InChIKey: MKEAYJGBBXAZBZ-YMAIDYBFSA-N
• XLogP: 3.13
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168989069) is N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is [H]/N=C/c1c(N[C@@H]2CCCOC2)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1C[C@@H](C)[C@@H](N)C1.

What is the InChIKey of N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is MKEAYJGBBXAZBZ-YMAIDYBFSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-16-13-36(14-21(16)32)26-18(12-31)22(33-17-4-3-11-40-15-17)7-8-23(26)34-28(39)24-9-10-25(38)37(35-24)27-19(29)5-2-6-20(27)30/h2,5-10,12,16-17,21,31,33H,3-4,11,13-15,32H2,1H3,(H,34,39)/b31-12+/t16-,17-,21+/m1/s1.

What are the key properties of N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168989069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).