3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one

C25H24F2N6O2 — CID 130228207

About 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one

3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one (PubChem CID 130228207) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one
• PubChem CID: 130228207
• Molecular Formula: C25H24F2N6O2
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.19
• IUPAC Name: 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one
• SMILES: CN(C)C[C@@H]1CCCN1C(=O)c1ccc(-n2cc(-c3cc4cc(F)c(F)cc4[nH]c3=O)nn2)cc1
• InChI: InChI=1S/C25H24F2N6O2/c1-31(2)13-18-4-3-9-32(18)25(35)15-5-7-17(8-6-15)33-14-23(29-30-33)19-10-16-11-20(26)21(27)12-22(16)28-24(19)34/h5-8,10-12,14,18H,3-4,9,13H2,1-2H3,(H,28,34)/t18-/m0/s1
• InChIKey: BGRUZCYDLDNZPW-SFHVURJKSA-N
• XLogP: 3.22
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one?

The IUPAC name of 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one (CID 130228207) is 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one.

What is the SMILES notation for 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one?

The canonical SMILES for 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one is CN(C)C[C@@H]1CCCN1C(=O)c1ccc(-n2cc(-c3cc4cc(F)c(F)cc4[nH]c3=O)nn2)cc1.

What is the InChIKey of 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one?

The InChIKey is BGRUZCYDLDNZPW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-31(2)13-18-4-3-9-32(18)25(35)15-5-7-17(8-6-15)33-14-23(29-30-33)19-10-16-11-20(26)21(27)12-22(16)28-24(19)34/h5-8,10-12,14,18H,3-4,9,13H2,1-2H3,(H,28,34)/t18-/m0/s1.

What are the key properties of 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one?

3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one has a molecular weight of 478.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-6,7-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 130228207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).