N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide

C38H39F3N6O3 — CID 166551017

About N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide

N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide (PubChem CID 166551017) has the molecular formula C38H39F3N6O3 and a molecular weight of 684.76 g/mol. Its IUPAC name is N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide
• PubChem CID: 166551017
• Molecular Formula: C38H39F3N6O3
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.30
• IUPAC Name: N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)(O)C(N(C)C(=O)C=C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H39F3N6O3/c1-5-25-28(40)13-12-23-10-7-11-26(31(23)25)33-32(41)34-27(19-42-33)35(46-16-8-14-37(3,49)29(21-46)45(4)30(48)6-2)44-36(43-34)50-22-38-15-9-17-47(38)20-24(39)18-38/h1,6-7,10-13,19,24,29,49H,2,8-9,14-18,20-22H2,3-4H3/t24-,29?,37?,38+/m1/s1
• InChIKey: WILISNCVJLJJBM-QWYISSBVSA-N
• XLogP: 5.42
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	5.42
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-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide (CID 166551017) is N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The canonical SMILES for N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C)(O)C(N(C)C(=O)C=C)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The InChIKey is WILISNCVJLJJBM-QWYISSBVSA-N. The full InChI is InChI=1S/C38H39F3N6O3/c1-5-25-28(40)13-12-23-10-7-11-26(31(23)25)33-32(41)34-27(19-42-33)35(46-16-8-14-37(3,49)29(21-46)45(4)30(48)6-2)44-36(43-34)50-22-38-15-9-17-47(38)20-24(39)18-38/h1,6-7,10-13,19,24,29,49H,2,8-9,14-18,20-22H2,3-4H3/t24-,29?,37?,38+/m1/s1.

What are the key properties of N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide?

N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide has a molecular weight of 684.76 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 166551017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).