sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate

C27H34FN2NaO6S — CID 23677759

About sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23677759) has the molecular formula C27H34FN2NaO6S and a molecular weight of 556.63 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 23677759
• Molecular Formula: C27H34FN2NaO6S
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.20
• IUPAC Name: sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCN2S(=O)(=O)C(C)C.[Na+]
• InChI: InChI=1S/C27H35FN2O6S.Na/c1-16(2)26-22(12-11-20(31)14-21(32)15-24(33)34)25(18-7-9-19(28)10-8-18)23-6-5-13-30(27(23)29-26)37(35,36)17(3)4;/h7-12,16-17,20-21,31-32H,5-6,13-15H2,1-4H3,(H,33,34);/q;+1/p-1/b12-11+;/t20-,21-;/m1./s1
• InChIKey: UYRUEUYJTJHGBR-JUGDMTMFSA-M
• XLogP: -0.23
• TPSA: 130.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate (CID 23677759) is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCN2S(=O)(=O)C(C)C.[Na+].

What is the InChIKey of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is UYRUEUYJTJHGBR-JUGDMTMFSA-M. The full InChI is InChI=1S/C27H35FN2O6S.Na/c1-16(2)26-22(12-11-20(31)14-21(32)15-24(33)34)25(18-7-9-19(28)10-8-18)23-6-5-13-30(27(23)29-26)37(35,36)17(3)4;/h7-12,16-17,20-21,31-32H,5-6,13-15H2,1-4H3,(H,33,34);/q;+1/p-1/b12-11+;/t20-,21-;/m1./s1.

What are the key properties of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate?

sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 556.63 g/mol, XLogP of -0.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23677759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).