[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid

C23H18F5N5O4 — CID 118496920

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496920) has the molecular formula C23H18F5N5O4 and a molecular weight of 523.42 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118496920
• Molecular Formula: C23H18F5N5O4
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.13
• IUPAC Name: [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc2nc[nH]c2cn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
• InChI: InChI=1S/C21H17F2N5O2.C2HF3O2/c22-21(23)7-8-28(20(29)16-9-15-17(10-24-16)26-12-25-15)11-18(21)30-19-6-5-13-3-1-2-4-14(13)27-19;3-2(4,5)1(6)7/h1-6,9-10,12,18H,7-8,11H2,(H,25,26);(H,6,7)/t18-;/m0./s1
• InChIKey: ASCKUSHEESJHAP-FERBBOLQSA-N
• XLogP: 4.07
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid (CID 118496920) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc2nc[nH]c2cn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.

What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is ASCKUSHEESJHAP-FERBBOLQSA-N. The full InChI is InChI=1S/C21H17F2N5O2.C2HF3O2/c22-21(23)7-8-28(20(29)16-9-15-17(10-24-16)26-12-25-15)11-18(21)30-19-6-5-13-3-1-2-4-14(13)27-19;3-2(4,5)1(6)7/h1-6,9-10,12,18H,7-8,11H2,(H,25,26);(H,6,7)/t18-;/m0./s1.

What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid?

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 523.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).