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

C118H156F4N12O18 — CID 157117580

IUPAC(2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCCN2.COc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCCN2.O=C(O)[C@@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/2C30H40FN3O5.2C29H38FN3O4/c2*1-37-27-18-21(33-29-24(27)8-6-13-32-29)7-2-4-15-38-22-12-14-34(19-22)28(30(35)36)25-17-20(31)10-11-23(25)26-9-3-5-16-39-26;2*30-21-10-12-24(26-8-2-4-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-7-22-11-9-20-6-5-14-31-28(20)32-22/h2*10-11,17-18,22,26,28H,2-9,12-16,19H2,1H3,(H,32,33)(H,35,36);2*9-12,18,23,26-27H,1-8,13-17,19H2,(H,31,32)(H,34,35)/t22-,26+,28+;22-,26+,28-;23-,26-,27+;23-,26-,27-/m1111/s1
InChIKeyAHOVVHDXABQGOO-LUKZJUNASA-N
MW2106.60 g/mol
LogP20.26
Rot. Bonds42

About (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-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-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 157117580) has the molecular formula C118H156F4N12O18 and a molecular weight of 2106.60 g/mol. Its IUPAC name is (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID157117580
Molecular FormulaC118H156F4N12O18
Molecular Weight2106.60 g/mol
Exact Mass2105.16
IUPAC Name(2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCCN2.COc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCCN2.O=C(O)[C@@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/2C30H40FN3O5.2C29H38FN3O4/c2*1-37-27-18-21(33-29-24(27)8-6-13-32-29)7-2-4-15-38-22-12-14-34(19-22)28(30(35)36)25-17-20(31)10-11-23(25)26-9-3-5-16-39-26;2*30-21-10-12-24(26-8-2-4-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-7-22-11-9-20-6-5-14-31-28(20)32-22/h2*10-11,17-18,22,26,28H,2-9,12-16,19H2,1H3,(H,32,33)(H,35,36);2*9-12,18,23,26-27H,1-8,13-17,19H2,(H,31,32)(H,34,35)/t22-,26+,28+;22-,26+,28-;23-,26-,27+;23-,26-,27-/m1111/s1
InChIKeyAHOVVHDXABQGOO-LUKZJUNASA-N
XLogP20.26
TPSA354.14 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002106.60
LogP ≤ 520.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 157117580) is (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-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 (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCCN2.COc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)O)c3cc(F)ccc3[C@@H]3CCCCO3)C2)nc2c1CCCN2.O=C(O)[C@@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is AHOVVHDXABQGOO-LUKZJUNASA-N. The full InChI is InChI=1S/2C30H40FN3O5.2C29H38FN3O4/c2*1-37-27-18-21(33-29-24(27)8-6-13-32-29)7-2-4-15-38-22-12-14-34(19-22)28(30(35)36)25-17-20(31)10-11-23(25)26-9-3-5-16-39-26;2*30-21-10-12-24(26-8-2-4-17-37-26)25(18-21)27(29(34)35)33-15-13-23(19-33)36-16-3-1-7-22-11-9-20-6-5-14-31-28(20)32-22/h2*10-11,17-18,22,26,28H,2-9,12-16,19H2,1H3,(H,32,33)(H,35,36);2*9-12,18,23,26-27H,1-8,13-17,19H2,(H,31,32)(H,34,35)/t22-,26+,28+;22-,26+,28-;23-,26-,27+;23-,26-,27-/m1111/s1.
What are the key properties of (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-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-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-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 2106.60 g/mol, XLogP of 20.26, 42 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(4-methoxy-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]phenyl]-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]phenyl]-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 157117580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).