N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C27H30F3N7O2 — CID 168988600

About N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988600) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988600
• Molecular Formula: C27H30F3N7O2
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: [H]/N=C/c1c(NC(C)C)c(F)cc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1C[C@@H](CN)[C@@H](C)C1
• InChI: InChI=1S/C27H30F3N7O2/c1-14(2)33-24-17(11-32)25(36-12-15(3)16(10-31)13-36)22(9-20(24)30)34-27(39)21-7-8-23(38)37(35-21)26-18(28)5-4-6-19(26)29/h4-9,11,14-16,32-33H,10,12-13,31H2,1-3H3,(H,34,39)/b32-11+/t15-,16+/m0/s1
• InChIKey: MEEOFOVOHHDDKR-QGWYWGOSSA-N
• XLogP: 3.75
• TPSA: 129.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988600) is N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is [H]/N=C/c1c(NC(C)C)c(F)cc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1C[C@@H](CN)[C@@H](C)C1.

What is the InChIKey of N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is MEEOFOVOHHDDKR-QGWYWGOSSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-14(2)33-24-17(11-32)25(36-12-15(3)16(10-31)13-36)22(9-20(24)30)34-27(39)21-7-8-23(38)37(35-21)26-18(28)5-4-6-19(26)29/h4-9,11,14-16,32-33H,10,12-13,31H2,1-3H3,(H,34,39)/b32-11+/t15-,16+/m0/s1.

What are the key properties of N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R,4R)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-5-fluoro-3-methanimidoyl-4-(propan-2-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).