N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

C36H34F3N7O2 — CID 175815800

About N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide

N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (PubChem CID 175815800) has the molecular formula C36H34F3N7O2 and a molecular weight of 653.71 g/mol. Its IUPAC name is N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• PubChem CID: 175815800
• Molecular Formula: C36H34F3N7O2
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.27
• IUPAC Name: N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(C#N)cc(-c3ncc4c(N5CCCCC(NC(=O)C=C)C5)nc(OC[C@]5(C)C[C@@H](F)CN5C)nc4c3F)c12
• InChI: InChI=1S/C36H34F3N7O2/c1-5-25-28(38)11-10-22-13-21(16-40)14-26(30(22)25)32-31(39)33-27(17-41-32)34(46-12-8-7-9-24(19-46)42-29(47)6-2)44-35(43-33)48-20-36(3)15-23(37)18-45(36)4/h1,6,10-11,13-14,17,23-24H,2,7-9,12,15,18-20H2,3-4H3,(H,42,47)/t23-,24?,36+/m1/s1
• InChIKey: QCESURLPQWRYGE-ZTRNXUGISA-N
• XLogP: 5.45
• TPSA: 107.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The IUPAC name of N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide (CID 175815800) is N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is C#Cc1c(F)ccc2cc(C#N)cc(-c3ncc4c(N5CCCCC(NC(=O)C=C)C5)nc(OC[C@]5(C)C[C@@H](F)CN5C)nc4c3F)c12.

What is the InChIKey of N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

The InChIKey is QCESURLPQWRYGE-ZTRNXUGISA-N. The full InChI is InChI=1S/C36H34F3N7O2/c1-5-25-28(38)11-10-22-13-21(16-40)14-26(30(22)25)32-31(39)33-27(17-41-32)34(46-12-8-7-9-24(19-46)42-29(47)6-2)44-35(43-33)48-20-36(3)15-23(37)18-45(36)4/h1,6,10-11,13-14,17,23-24H,2,7-9,12,15,18-20H2,3-4H3,(H,42,47)/t23-,24?,36+/m1/s1.

What are the key properties of N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide?

N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide has a molecular weight of 653.71 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide is sourced from PubChem (CID 175815800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).