1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

C22H25ClFN5O2 — CID 67996323

About 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (PubChem CID 67996323) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
• PubChem CID: 67996323
• Molecular Formula: C22H25ClFN5O2
• Molecular Weight: 445.93 g/mol
• Exact Mass: 445.17
• IUPAC Name: 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
• SMILES: Cc1ncc(CN[C@H]2CCN(CCn3c(=O)ccc4ncc(F)cc43)C[C@H]2O)cc1Cl
• InChI: InChI=1S/C22H25ClFN5O2/c1-14-17(23)8-15(10-25-14)11-26-19-4-5-28(13-21(19)30)6-7-29-20-9-16(24)12-27-18(20)2-3-22(29)31/h2-3,8-10,12,19,21,26,30H,4-7,11,13H2,1H3/t19-,21+/m0/s1
• InChIKey: VKUUEBZDSNBEGM-PZJWPPBQSA-N
• XLogP: 2.12
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.93
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?

The IUPAC name of 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (CID 67996323) is 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.

What is the SMILES notation for 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?

The canonical SMILES for 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is Cc1ncc(CN[C@H]2CCN(CCn3c(=O)ccc4ncc(F)cc43)C[C@H]2O)cc1Cl.

What is the InChIKey of 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?

The InChIKey is VKUUEBZDSNBEGM-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-14-17(23)8-15(10-25-14)11-26-19-4-5-28(13-21(19)30)6-7-29-20-9-16(24)12-27-18(20)2-3-22(29)31/h2-3,8-10,12,19,21,26,30H,4-7,11,13H2,1H3/t19-,21+/m0/s1.

What are the key properties of 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?

1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one has a molecular weight of 445.93 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is sourced from PubChem (CID 67996323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).