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

C28H31F2N7O3 — CID 168988208

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

N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988208) has the molecular formula C28H31F2N7O3 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988208
• Molecular Formula: C28H31F2N7O3
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: C=NN(c1ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c(N2CC[C@@H](N)C2)c1C)C1CCOCC1
• InChI: InChI=1S/C28H31F2N7O3/c1-17-24(36(32-2)19-11-14-40-15-12-19)8-6-22(26(17)35-13-10-18(31)16-35)33-28(39)23-7-9-25(38)37(34-23)27-20(29)4-3-5-21(27)30/h3-9,18-19H,2,10-16,31H2,1H3,(H,33,39)/t18-/m1/s1
• InChIKey: KSXZOOCXAMTROU-GOSISDBHSA-N
• XLogP: 3.21
• TPSA: 118.08 Ų
• H-Bond Donors: 2
• 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	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988208) is N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

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

The canonical SMILES for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is C=NN(c1ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c(N2CC[C@@H](N)C2)c1C)C1CCOCC1.

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

The InChIKey is KSXZOOCXAMTROU-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31F2N7O3/c1-17-24(36(32-2)19-11-14-40-15-12-19)8-6-22(26(17)35-13-10-18(31)16-35)33-28(39)23-7-9-25(38)37(34-23)27-20(29)4-3-5-21(27)30/h3-9,18-19H,2,10-16,31H2,1H3,(H,33,39)/t18-/m1/s1.

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

N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).