(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

C25H24FN5O2 — CID 146301829

About (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (PubChem CID 146301829) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
• PubChem CID: 146301829
• Molecular Formula: C25H24FN5O2
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.19
• IUPAC Name: (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
• SMILES: Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4CCc5ncccc5C4)cc3F)c12
• InChI: InChI=1S/C25H24FN5O2/c1-15-13-30-24-23(15)22(6-9-29-24)33-21-5-4-16(11-18(21)26)12-19(27)25(32)31-10-7-20-17(14-31)3-2-8-28-20/h2-6,8-9,11,13,19H,7,10,12,14,27H2,1H3,(H,29,30)/t19-/m0/s1
• InChIKey: SYUSTBUQYBOMBS-IBGZPJMESA-N
• XLogP: 3.65
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?

The IUPAC name of (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (CID 146301829) is (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?

The canonical SMILES for (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4CCc5ncccc5C4)cc3F)c12.

What is the InChIKey of (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?

The InChIKey is SYUSTBUQYBOMBS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15-13-30-24-23(15)22(6-9-29-24)33-21-5-4-16(11-18(21)26)12-19(27)25(32)31-10-7-20-17(14-31)3-2-8-28-20/h2-6,8-9,11,13,19H,7,10,12,14,27H2,1H3,(H,29,30)/t19-/m0/s1.

What are the key properties of (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?

(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one has a molecular weight of 445.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 146301829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).