1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide

C28H34F2N6O2 — CID 168988352

About 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide

1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 168988352) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988352
• Molecular Formula: C28H34F2N6O2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide
• SMILES: CC[C@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc(NC(C)C)c2CNC)C1
• InChI: InChI=1S/C28H34F2N6O2/c1-5-18-13-14-35(16-18)26-19(15-31-4)22(32-17(2)3)9-10-23(26)33-28(38)24-11-12-25(37)36(34-24)27-20(29)7-6-8-21(27)30/h6-12,17-18,31-32H,5,13-16H2,1-4H3,(H,33,38)/t18-/m0/s1
• InChIKey: ZNFNFZNVNPSOMG-SFHVURJKSA-N
• XLogP: 4.54
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide?

The IUPAC name of 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide (CID 168988352) is 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide?

The canonical SMILES for 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide is CC[C@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc(NC(C)C)c2CNC)C1.

What is the InChIKey of 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide?

The InChIKey is ZNFNFZNVNPSOMG-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-5-18-13-14-35(16-18)26-19(15-31-4)22(32-17(2)3)9-10-23(26)33-28(38)24-11-12-25(37)36(34-24)27-20(29)7-6-8-21(27)30/h6-12,17-18,31-32H,5,13-16H2,1-4H3,(H,33,38)/t18-/m0/s1.

What are the key properties of 1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide?

1-(2,6-difluorophenyl)-N-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 4.54, 9 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-[2-[(3S)-3-ethylpyrrolidin-1-yl]-3-(methylaminomethyl)-4-(propan-2-ylamino)phenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).