6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide

C39H43F2N9O8 — CID 138727962

About 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide

6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138727962) has the molecular formula C39H43F2N9O8 and a molecular weight of 803.82 g/mol. Its IUPAC name is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138727962
• Molecular Formula: C39H43F2N9O8
• Molecular Weight: 803.82 g/mol
• Exact Mass: 803.32
• IUPAC Name: 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(OCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1NC1CC1
• InChI: InChI=1S/C39H43F2N9O8/c1-39(2,30(41)21-46-35(52)25-20-44-31(17-28(25)47-23-6-7-23)48-34-26(40)16-22(18-42)19-45-34)58-15-14-57-13-12-56-11-10-43-27-5-3-4-24-33(27)38(55)50(37(24)54)29-8-9-32(51)49-36(29)53/h3-5,16-17,19-20,23,29-30,43H,6-15,21H2,1-2H3,(H,46,52)(H,49,51,53)(H2,44,45,47,48)
• InChIKey: PCPMBVSMLNAYIF-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 226.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.82
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide (CID 138727962) is 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide is CC(C)(OCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(F)CNC(=O)c1cnc(Nc2ncc(C#N)cc2F)cc1NC1CC1.

What is the InChIKey of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is PCPMBVSMLNAYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N9O8/c1-39(2,30(41)21-46-35(52)25-20-44-31(17-28(25)47-23-6-7-23)48-34-26(40)16-22(18-42)19-45-34)58-15-14-57-13-12-56-11-10-43-27-5-3-4-24-33(27)38(55)50(37(24)54)29-8-9-32(51)49-36(29)53/h3-5,16-17,19-20,23,29-30,43H,6-15,21H2,1-2H3,(H,46,52)(H,49,51,53)(H2,44,45,47,48).

What are the key properties of 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide?

6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 803.82 g/mol, XLogP of 3.21, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-cyano-3-fluoro-2-pyridinyl)amino]-4-(cyclopropylamino)-N-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]-2-fluoro-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138727962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).