4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide

C39H40FN9O9 — CID 138727254

IUPAC4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(F)CNC(=O)c1cnc(Nc2ccc3cnccc3n2)cc1NC1CC1
InChIInChI=1S/C39H40FN9O9/c40-23(18-44-36(52)26-19-43-32(16-28(26)45-24-5-6-24)47-31-8-4-22-17-41-11-10-27(22)46-31)20-57-15-14-56-13-12-42-34(51)21-58-30-3-1-2-25-35(30)39(55)49(38(25)54)29-7-9-33(50)48-37(29)53/h1-4,8,10-11,16-17,19,23-24,29H,5-7,9,12-15,18,20-21H2,(H,42,51)(H,44,52)(H,48,50,53)(H2,43,45,46,47)
InChIKeyBJJJCDHNBZXTII-UHFFFAOYSA-N
MW797.80 g/mol
LogP2.04
Rot. Bonds19

About 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide

4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide (PubChem CID 138727254) has the molecular formula C39H40FN9O9 and a molecular weight of 797.80 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide
PubChem CID138727254
Molecular FormulaC39H40FN9O9
Molecular Weight797.80 g/mol
Exact Mass797.29
IUPAC Name4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(F)CNC(=O)c1cnc(Nc2ccc3cnccc3n2)cc1NC1CC1
InChIInChI=1S/C39H40FN9O9/c40-23(18-44-36(52)26-19-43-32(16-28(26)45-24-5-6-24)47-31-8-4-22-17-41-11-10-27(22)46-31)20-57-15-14-56-13-12-42-34(51)21-58-30-3-1-2-25-35(30)39(55)49(38(25)54)29-7-9-33(50)48-37(29)53/h1-4,8,10-11,16-17,19,23-24,29H,5-7,9,12-15,18,20-21H2,(H,42,51)(H,44,52)(H,48,50,53)(H2,43,45,46,47)
InChIKeyBJJJCDHNBZXTII-UHFFFAOYSA-N
XLogP2.04
TPSA232.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.80
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide (CID 138727254) is 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCC(F)CNC(=O)c1cnc(Nc2ccc3cnccc3n2)cc1NC1CC1.
What is the InChIKey of 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide?
The InChIKey is BJJJCDHNBZXTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN9O9/c40-23(18-44-36(52)26-19-43-32(16-28(26)45-24-5-6-24)47-31-8-4-22-17-41-11-10-27(22)46-31)20-57-15-14-56-13-12-42-34(51)21-58-30-3-1-2-25-35(30)39(55)49(38(25)54)29-7-9-33(50)48-37(29)53/h1-4,8,10-11,16-17,19,23-24,29H,5-7,9,12-15,18,20-21H2,(H,42,51)(H,44,52)(H,48,50,53)(H2,43,45,46,47).
What are the key properties of 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide?
4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide has a molecular weight of 797.80 g/mol, XLogP of 2.04, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138727254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).