1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

C119H167F3N12O13 — CID 163711938

About 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (PubChem CID 163711938) has the molecular formula C119H167F3N12O13 and a molecular weight of 2030.71 g/mol. Its IUPAC name is 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
• PubChem CID: 163711938
• Molecular Formula: C119H167F3N12O13
• Molecular Weight: 2030.71 g/mol
• Exact Mass: 2029.27
• IUPAC Name: 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
• SMILES: C=C(O)[C@@H](c1ccccc1[C@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.C=C(O)[C@H](c1ccccc1[C@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.CC(=O)C(c1cc(F)ccc1COC(C)C)N1CC[C@@H](OCCCCc2cc(F)c3c(n2)NCCC3)C1.COc1cc(CCCCO[C@@H]2CCN(C(C(C)=O)c3cc(F)ccc3COC(C)C)C2)nc2c1CCCN2
• InChI: InChI=1S/C30H42FN3O4.2C30H43N3O3.C29H39F2N3O3/c1-20(2)38-19-22-10-11-23(31)16-27(22)29(21(3)35)34-14-12-25(18-34)37-15-6-5-8-24-17-28(36-4)26-9-7-13-32-30(26)33-24;2*1-21(2)36-23(4)27-12-5-6-13-28(27)29(22(3)34)33-18-16-26(20-33)35-19-8-7-11-25-15-14-24-10-9-17-31-30(24)32-25;1-19(2)37-18-21-9-10-22(30)15-26(21)28(20(3)35)34-13-11-24(17-34)36-14-5-4-7-23-16-27(31)25-8-6-12-32-29(25)33-23/h10-11,16-17,20,25,29H,5-9,12-15,18-19H2,1-4H3,(H,32,33);2*5-6,12-15,21,23,26,29,34H,3,7-11,16-20H2,1-2,4H3,(H,31,32);9-10,15-16,19,24,28H,4-8,11-14,17-18H2,1-3H3,(H,32,33)/t25-,29?;23-,26+,29+;23-,26+,29-;24-,28?/m1001/s1
• InChIKey: KJZYUBKIDOOLBQ-DTAABAFESA-N
• XLogP: 22.95
• TPSA: 270.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 49
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.71
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The IUPAC name of 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (CID 163711938) is 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

What is the SMILES notation for 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The canonical SMILES for 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is C=C(O)[C@@H](c1ccccc1[C@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.C=C(O)[C@H](c1ccccc1[C@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.CC(=O)C(c1cc(F)ccc1COC(C)C)N1CC[C@@H](OCCCCc2cc(F)c3c(n2)NCCC3)C1.COc1cc(CCCCO[C@@H]2CCN(C(C(C)=O)c3cc(F)ccc3COC(C)C)C2)nc2c1CCCN2.

What is the InChIKey of 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The InChIKey is KJZYUBKIDOOLBQ-DTAABAFESA-N. The full InChI is InChI=1S/C30H42FN3O4.2C30H43N3O3.C29H39F2N3O3/c1-20(2)38-19-22-10-11-23(31)16-27(22)29(21(3)35)34-14-12-25(18-34)37-15-6-5-8-24-17-28(36-4)26-9-7-13-32-30(26)33-24;2*1-21(2)36-23(4)27-12-5-6-13-28(27)29(22(3)34)33-18-16-26(20-33)35-19-8-7-11-25-15-14-24-10-9-17-31-30(24)32-25;1-19(2)37-18-21-9-10-22(30)15-26(21)28(20(3)35)34-13-11-24(17-34)36-14-5-4-7-23-16-27(31)25-8-6-12-32-29(25)33-23/h10-11,16-17,20,25,29H,5-9,12-15,18-19H2,1-4H3,(H,32,33);2*5-6,12-15,21,23,26,29,34H,3,7-11,16-20H2,1-2,4H3,(H,31,32);9-10,15-16,19,24,28H,4-8,11-14,17-18H2,1-3H3,(H,32,33)/t25-,29?;23-,26+,29+;23-,26+,29-;24-,28?/m1001/s1.

What are the key properties of 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol has a molecular weight of 2030.71 g/mol, XLogP of 22.95, 49 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-fluoro-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is sourced from PubChem (CID 163711938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).