(2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C134H159F15N20O12 — CID 158845498

About (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 158845498) has the molecular formula C134H159F15N20O12 and a molecular weight of 2526.84 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 158845498
• Molecular Formula: C134H159F15N20O12
• Molecular Weight: 2526.84 g/mol
• Exact Mass: 2525.22
• IUPAC Name: (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• SMILES: O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC(N2CC(CCCc3ccc4c(n3)NCCC4)C2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](N2CCC(CCc3ccc4c(n3)NCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC(N2CC(CCCc3ccc4c(n3)NCCC4)C2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)C1
• InChI: InChI=1S/C28H35F3N4O2.2C27H31F3N4O3.2C26H31F3N4O2/c29-28(30,31)22-7-4-20(5-8-22)25(27(36)37)35-17-13-24(18-35)34-15-11-19(12-16-34)3-9-23-10-6-21-2-1-14-32-26(21)33-23;2*28-27(29,30)21-7-4-18(5-8-21)23(26(36)37)33-13-11-20(16-33)25(35)34-14-17(15-34)3-9-22-10-6-19-2-1-12-31-24(19)32-22;2*27-26(28,29)20-9-6-18(7-10-20)23(25(34)35)33-15-22(16-33)32-13-17(14-32)3-1-5-21-11-8-19-4-2-12-30-24(19)31-21/h4-8,10,19,24-25H,1-3,9,11-18H2,(H,32,33)(H,36,37);2*4-8,10,17,20,23H,1-3,9,11-16H2,(H,31,32)(H,36,37);2*6-11,17,22-23H,1-5,12-16H2,(H,30,31)(H,34,35)/t24-,25-;20-,23+;20-,23-;2*23-/m11110/s1
• InChIKey: IYTVJYOPGAJRCS-GYWOJGMWSA-N
• XLogP: 21.44
• TPSA: 377.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2526.84
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 158845498) is (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC(N2CC(CCCc3ccc4c(n3)NCCC4)C2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)C1.O=C(O)[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](N2CCC(CCc3ccc4c(n3)NCCC4)CC2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC(N2CC(CCCc3ccc4c(n3)NCCC4)C2)C1.O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)C1.

What is the InChIKey of (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is IYTVJYOPGAJRCS-GYWOJGMWSA-N. The full InChI is InChI=1S/C28H35F3N4O2.2C27H31F3N4O3.2C26H31F3N4O2/c29-28(30,31)22-7-4-20(5-8-22)25(27(36)37)35-17-13-24(18-35)34-15-11-19(12-16-34)3-9-23-10-6-21-2-1-14-32-26(21)33-23;2*28-27(29,30)21-7-4-18(5-8-21)23(26(36)37)33-13-11-20(16-33)25(35)34-14-17(15-34)3-9-22-10-6-19-2-1-12-31-24(19)32-22;2*27-26(28,29)20-9-6-18(7-10-20)23(25(34)35)33-15-22(16-33)32-13-17(14-32)3-1-5-21-11-8-19-4-2-12-30-24(19)31-21/h4-8,10,19,24-25H,1-3,9,11-18H2,(H,32,33)(H,36,37);2*4-8,10,17,20,23H,1-3,9,11-16H2,(H,31,32)(H,36,37);2*6-11,17,22-23H,1-5,12-16H2,(H,30,31)(H,34,35)/t24-,25-;20-,23+;20-,23-;2*23-/m11110/s1.

What are the key properties of (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

(2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 2526.84 g/mol, XLogP of 21.44, 37 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid;(2R)-2-[3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-1-yl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 158845498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).