(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C137H172F6N12O16 — CID 161428643

About (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 161428643) has the molecular formula C137H172F6N12O16 and a molecular weight of 2356.94 g/mol. Its IUPAC name is (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 161428643
• Molecular Formula: C137H172F6N12O16
• Molecular Weight: 2356.94 g/mol
• Exact Mass: 2355.29
• IUPAC Name: (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: C#Cc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.C#Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(C)(C)Oc1ccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.COc1cc(C(F)(F)F)ccc1[C@@H](C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.COc1cc(C(F)(F)F)ccc1[C@H](C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C29H40N2O4.2C28H35F3N2O3.2C26H31N3O3/c1-29(2,3)35-24-15-12-22(13-16-24)27(28(32)33)31-18-17-25(20-31)34-19-7-6-9-23-14-11-21-8-4-5-10-26(21)30-23;2*1-19(34)27(24-13-11-21(28(29,30)31)17-26(24)35-2)33-15-14-23(18-33)36-16-6-5-8-22-12-10-20-7-3-4-9-25(20)32-22;2*1-2-19-8-10-20(11-9-19)24(26(30)31)29-16-14-23(18-29)32-17-4-3-7-22-13-12-21-6-5-15-27-25(21)28-22/h11-16,25,27H,4-10,17-20H2,1-3H3,(H,32,33);2*10-13,17,23,27H,3-9,14-16,18H2,1-2H3;2*1,8-13,23-24H,3-7,14-18H2,(H,27,28)(H,30,31)/t25-,27?;23-,27+;23-,27-;23-,24+;23-,24-/m11111/s1
• InChIKey: VXSCEHVVUWLZHO-QEGNJAPDSA-N
• XLogP: 24.16
• TPSA: 324.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.94
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 161428643) is (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is C#Cc1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.C#Cc1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(C)(C)Oc1ccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)cc1.COc1cc(C(F)(F)F)ccc1[C@@H](C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.COc1cc(C(F)(F)F)ccc1[C@H](C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is VXSCEHVVUWLZHO-QEGNJAPDSA-N. The full InChI is InChI=1S/C29H40N2O4.2C28H35F3N2O3.2C26H31N3O3/c1-29(2,3)35-24-15-12-22(13-16-24)27(28(32)33)31-18-17-25(20-31)34-19-7-6-9-23-14-11-21-8-4-5-10-26(21)30-23;2*1-19(34)27(24-13-11-21(28(29,30)31)17-26(24)35-2)33-15-14-23(18-33)36-16-6-5-8-22-12-10-20-7-3-4-9-25(20)32-22;2*1-2-19-8-10-20(11-9-19)24(26(30)31)29-16-14-23(18-29)32-17-4-3-7-22-13-12-21-6-5-15-27-25(21)28-22/h11-16,25,27H,4-10,17-20H2,1-3H3,(H,32,33);2*10-13,17,23,27H,3-9,14-16,18H2,1-2H3;2*1,8-13,23-24H,3-7,14-18H2,(H,27,28)(H,30,31)/t25-,27?;23-,27+;23-,27-;23-,24+;23-,24-/m11111/s1.

What are the key properties of (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

(2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 2356.94 g/mol, XLogP of 24.16, 48 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(4-ethynylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 161428643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).