6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one

C₃₂H₃₁F₂N₅O₅S — CID 167318144

About 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one (PubChem CID 167318144) has the molecular formula C₃₂H₃₁F₂N₅O₅S and a molecular weight of 635.69 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one
• PubChem CID: 167318144
• Molecular Formula: C₃₂H₃₁F₂N₅O₅S
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.20
• IUPAC Name: 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one
• SMILES: C#CC(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C
• InChI: InChI=1S/C32H31F2N5O5S/c1-7-24(41)38-14-13-37(16-19(38)5)29-20-15-22(34)27(25-21(33)9-8-10-23(25)40)36-31(20)39(32(42)30(29)45(6,43)44)28-18(4)11-12-35-26(28)17(2)3/h1,8-12,15,17,19,40H,13-14,16H2,2-6H3/t19-/m1/s1
• InChIKey: UIGVCOVHPMOXCL-LJQANCHMSA-N
• XLogP: 3.94
• TPSA: 125.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one (CID 167318144) is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one.

What is the SMILES notation for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The canonical SMILES for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one is C#CC(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C.

What is the InChIKey of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

The InChIKey is UIGVCOVHPMOXCL-LJQANCHMSA-N. The full InChI is InChI=1S/C32H31F2N5O5S/c1-7-24(41)38-14-13-37(16-19(38)5)29-20-15-22(34)27(25-21(33)9-8-10-23(25)40)36-31(20)39(32(42)30(29)45(6,43)44)28-18(4)11-12-35-26(28)17(2)3/h1,8-12,15,17,19,40H,13-14,16H2,2-6H3/t19-/m1/s1.

What are the key properties of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one?

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one has a molecular weight of 635.69 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 167318144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167318144 — identifiers, structure, computed properties (public domain)

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