ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate

C30H41FN4O3 — CID 146564544

About ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate

ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (PubChem CID 146564544) has the molecular formula C30H41FN4O3 and a molecular weight of 524.68 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• PubChem CID: 146564544
• Molecular Formula: C30H41FN4O3
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.32
• IUPAC Name: ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• SMILES: CCOC(=O)C(c1cccnc1C1CC1)N1CCC(C(F)CCCCc2cc(OC)c3c(n2)NCCC3)C1
• InChI: InChI=1S/C30H41FN4O3/c1-3-38-30(36)28(24-10-7-15-32-27(24)20-12-13-20)35-17-14-21(19-35)25(31)11-5-4-8-22-18-26(37-2)23-9-6-16-33-29(23)34-22/h7,10,15,18,20-21,25,28H,3-6,8-9,11-14,16-17,19H2,1-2H3,(H,33,34)
• InChIKey: MOULNUFEPCAMME-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The IUPAC name of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (CID 146564544) is ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate is CCOC(=O)C(c1cccnc1C1CC1)N1CCC(C(F)CCCCc2cc(OC)c3c(n2)NCCC3)C1.

What is the InChIKey of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The InChIKey is MOULNUFEPCAMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O3/c1-3-38-30(36)28(24-10-7-15-32-27(24)20-12-13-20)35-17-14-21(19-35)25(31)11-5-4-8-22-18-26(37-2)23-9-6-16-33-29(23)34-22/h7,10,15,18,20-21,25,28H,3-6,8-9,11-14,16-17,19H2,1-2H3,(H,33,34).

What are the key properties of ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate has a molecular weight of 524.68 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-fluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 146564544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).