methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate

C32H41FN6O2 — CID 171483785

About methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate

methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate (PubChem CID 171483785) has the molecular formula C32H41FN6O2 and a molecular weight of 560.72 g/mol. Its IUPAC name is methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate
• PubChem CID: 171483785
• Molecular Formula: C32H41FN6O2
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.33
• IUPAC Name: methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate
• SMILES: COC(=O)C[C@H](CN1CC2(CCN(Cc3ccc4c(n3)NCCC4)CC2F)C1)c1cccc(-n2nc(C)cc2C)c1
• InChI: InChI=1S/C32H41FN6O2/c1-22-14-23(2)39(36-22)28-8-4-6-25(15-28)26(16-30(40)41-3)17-38-20-32(21-38)11-13-37(19-29(32)33)18-27-10-9-24-7-5-12-34-31(24)35-27/h4,6,8-10,14-15,26,29H,5,7,11-13,16-21H2,1-3H3,(H,34,35)/t26-,29?/m1/s1
• InChIKey: CSGOMBOVUPIKLN-QZWVJJBASA-N
• XLogP: 4.43
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate?

The IUPAC name of methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate (CID 171483785) is methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate.

What is the SMILES notation for methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate?

The canonical SMILES for methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate is COC(=O)C[C@H](CN1CC2(CCN(Cc3ccc4c(n3)NCCC4)CC2F)C1)c1cccc(-n2nc(C)cc2C)c1.

What is the InChIKey of methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate?

The InChIKey is CSGOMBOVUPIKLN-QZWVJJBASA-N. The full InChI is InChI=1S/C32H41FN6O2/c1-22-14-23(2)39(36-22)28-8-4-6-25(15-28)26(16-30(40)41-3)17-38-20-32(21-38)11-13-37(19-29(32)33)18-27-10-9-24-7-5-12-34-31(24)35-27/h4,6,8-10,14-15,26,29H,5,7,11-13,16-21H2,1-3H3,(H,34,35)/t26-,29?/m1/s1.

What are the key properties of methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate?

methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate has a molecular weight of 560.72 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[5-fluoro-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]butanoate is sourced from PubChem (CID 171483785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).