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

C25H27F2N7O2 — CID 170082611

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

N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 170082611) has the molecular formula C25H27F2N7O2 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 170082611
• Molecular Formula: C25H27F2N7O2
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.22
• IUPAC Name: N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: C=NN(C)c1ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c(N2C[C@H](C)[C@@H](N)C2)c1C
• InChI: InChI=1S/C25H27F2N7O2/c1-14-12-33(13-18(14)28)23-15(2)21(32(4)29-3)10-8-19(23)30-25(36)20-9-11-22(35)34(31-20)24-16(26)6-5-7-17(24)27/h5-11,14,18H,3,12-13,28H2,1-2,4H3,(H,30,36)/t14-,18-/m0/s1
• InChIKey: NVCYLXNIZLUGGJ-KSSFIOAISA-N
• XLogP: 2.91
• TPSA: 108.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 170082611) is N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

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

The canonical SMILES for N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is C=NN(C)c1ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c(N2C[C@H](C)[C@@H](N)C2)c1C.

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

The InChIKey is NVCYLXNIZLUGGJ-KSSFIOAISA-N. The full InChI is InChI=1S/C25H27F2N7O2/c1-14-12-33(13-18(14)28)23-15(2)21(32(4)29-3)10-8-19(23)30-25(36)20-9-11-22(35)34(31-20)24-16(26)6-5-7-17(24)27/h5-11,14,18H,3,12-13,28H2,1-2,4H3,(H,30,36)/t14-,18-/m0/s1.

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

N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 170082611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).