(2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C85H114F2N12O12 — CID 157192877

About (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 157192877) has the molecular formula C85H114F2N12O12 and a molecular weight of 1533.91 g/mol. Its IUPAC name is (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 157192877
• Molecular Formula: C85H114F2N12O12
• Molecular Weight: 1533.91 g/mol
• Exact Mass: 1532.86
• IUPAC Name: (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c(C2CCCCO2)n1.O=C(O)[C@@H](c1cc(F)cnc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)cnc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H40N4O4.2C28H37FN4O4/c1-20-10-13-24(26(31-20)25-9-3-5-18-37-25)27(29(34)35)33-16-14-23(19-33)36-17-4-2-8-22-12-11-21-7-6-15-30-28(21)32-22;2*29-20-16-23(25(31-17-20)24-8-2-4-15-37-24)26(28(34)35)33-13-11-22(18-33)36-14-3-1-7-21-10-9-19-6-5-12-30-27(19)32-21/h10-13,23,25,27H,2-9,14-19H2,1H3,(H,30,32)(H,34,35);2*9-10,16-17,22,24,26H,1-8,11-15,18H2,(H,30,32)(H,34,35)/t23-,25?,27-;22-,24-,26+;22-,24-,26-/m111/s1
• InChIKey: APXFAYMYIOAQQN-VFZSPZLFSA-N
• XLogP: 13.53
• TPSA: 290.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1533.91
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 157192877) is (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c(C2CCCCO2)n1.O=C(O)[C@@H](c1cc(F)cnc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)cnc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is APXFAYMYIOAQQN-VFZSPZLFSA-N. The full InChI is InChI=1S/C29H40N4O4.2C28H37FN4O4/c1-20-10-13-24(26(31-20)25-9-3-5-18-37-25)27(29(34)35)33-16-14-23(19-33)36-17-4-2-8-22-12-11-21-7-6-15-30-28(21)32-22;2*29-20-16-23(25(31-17-20)24-8-2-4-15-37-24)26(28(34)35)33-13-11-22(18-33)36-14-3-1-7-21-10-9-19-6-5-12-30-27(19)32-21/h10-13,23,25,27H,2-9,14-19H2,1H3,(H,30,32)(H,34,35);2*9-10,16-17,22,24,26H,1-8,11-15,18H2,(H,30,32)(H,34,35)/t23-,25?,27-;22-,24-,26+;22-,24-,26-/m111/s1.

What are the key properties of (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 1533.91 g/mol, XLogP of 13.53, 30 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[5-fluoro-2-[(2R)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[6-methyl-2-(oxan-2-yl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157192877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).