1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C32H32F2N4O5 — CID 158190340

IUPAC1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
SMILESCOc1nc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN(C)C
InChIInChI=1S/C32H32F2N4O5/c1-38(2)13-4-14-42-26-18-24-29(37-31(26)41-3)25(9-12-35-24)43-30-23(34)15-21(19-36-30)17-28(40)32(10-11-32)27(39)16-20-5-7-22(33)8-6-20/h5-9,12,15,18-19H,4,10-11,13-14,16-17H2,1-3H3
InChIKeyFZRFCSPOVYCEIM-UHFFFAOYSA-N
MW590.63 g/mol
LogP5.14
Rot. Bonds14

About 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 158190340) has the molecular formula C32H32F2N4O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
PubChem CID158190340
Molecular FormulaC32H32F2N4O5
Molecular Weight590.63 g/mol
Exact Mass590.23
IUPAC Name1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
SMILESCOc1nc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN(C)C
InChIInChI=1S/C32H32F2N4O5/c1-38(2)13-4-14-42-26-18-24-29(37-31(26)41-3)25(9-12-35-24)43-30-23(34)15-21(19-36-30)17-28(40)32(10-11-32)27(39)16-20-5-7-22(33)8-6-20/h5-9,12,15,18-19H,4,10-11,13-14,16-17H2,1-3H3
InChIKeyFZRFCSPOVYCEIM-UHFFFAOYSA-N
XLogP5.14
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 158190340) is 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is COc1nc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN(C)C.
What is the InChIKey of 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
The InChIKey is FZRFCSPOVYCEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O5/c1-38(2)13-4-14-42-26-18-24-29(37-31(26)41-3)25(9-12-35-24)43-30-23(34)15-21(19-36-30)17-28(40)32(10-11-32)27(39)16-20-5-7-22(33)8-6-20/h5-9,12,15,18-19H,4,10-11,13-14,16-17H2,1-3H3.
What are the key properties of 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?
1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 590.63 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[6-[[7-[3-(dimethylamino)propoxy]-6-methoxy-1,5-naphthyridin-4-yl]oxy]-5-fluoro-3-pyridinyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 158190340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).