6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one

C27H27FN6O2 — CID 130228933

About 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one

6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130228933) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
• PubChem CID: 130228933
• Molecular Formula: C27H27FN6O2
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.22
• IUPAC Name: 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one
• SMILES: O=C(c1ccc(-n2cc(-c3cc4cc(F)ccc4[nH]c3=O)nn2)cc1)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C27H27FN6O2/c28-20-7-10-24-19(14-20)15-23(26(35)29-24)25-17-34(31-30-25)21-8-5-18(6-9-21)27(36)33-13-3-4-22(33)16-32-11-1-2-12-32/h5-10,14-15,17,22H,1-4,11-13,16H2,(H,29,35)/t22-/m0/s1
• InChIKey: VDUOVINNBCVRLP-QFIPXVFZSA-N
• XLogP: 3.62
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?

The IUPAC name of 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130228933) is 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one.

What is the SMILES notation for 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?

The canonical SMILES for 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one is O=C(c1ccc(-n2cc(-c3cc4cc(F)ccc4[nH]c3=O)nn2)cc1)N1CCC[C@H]1CN1CCCC1.

What is the InChIKey of 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?

The InChIKey is VDUOVINNBCVRLP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27FN6O2/c28-20-7-10-24-19(14-20)15-23(26(35)29-24)25-17-34(31-30-25)21-8-5-18(6-9-21)27(36)33-13-3-4-22(33)16-32-11-1-2-12-32/h5-10,14-15,17,22H,1-4,11-13,16H2,(H,29,35)/t22-/m0/s1.

What are the key properties of 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one?

6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 486.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[1-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130228933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).