1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide

C27H32F2N6O2 — CID 168988206

About 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide

1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 168988206) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988206
• Molecular Formula: C27H32F2N6O2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.26
• IUPAC Name: 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
• SMILES: CNC(C)c1c(NC(C)C)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1
• InChI: InChI=1S/C27H32F2N6O2/c1-16(2)31-20-10-11-21(26(24(20)17(3)30-4)34-14-5-6-15-34)32-27(37)22-12-13-23(36)35(33-22)25-18(28)8-7-9-19(25)29/h7-13,16-17,30-31H,5-6,14-15H2,1-4H3,(H,32,37)
• InChIKey: ZGRMQHNSYNZDJF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?

The IUPAC name of 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide (CID 168988206) is 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?

The canonical SMILES for 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide is CNC(C)c1c(NC(C)C)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1.

What is the InChIKey of 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?

The InChIKey is ZGRMQHNSYNZDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-16(2)31-20-10-11-21(26(24(20)17(3)30-4)34-14-5-6-15-34)32-27(37)22-12-13-23(36)35(33-22)25-18(28)8-7-9-19(25)29/h7-13,16-17,30-31H,5-6,14-15H2,1-4H3,(H,32,37).

What are the key properties of 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?

1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).