1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C41H41F3N6O4 — CID 166551065

About 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 166551065) has the molecular formula C41H41F3N6O4 and a molecular weight of 738.81 g/mol. Its IUPAC name is 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 166551065
• Molecular Formula: C41H41F3N6O4
• Molecular Weight: 738.81 g/mol
• Exact Mass: 738.31
• IUPAC Name: 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@]5(C)C[C@@H](F)CN5Cc5ccc(F)cc5)nc4N4C[C@@H]5CC(O)[C@H](C4)N5C(=O)C=C)C3)c12
• InChI: InChI=1S/C41H41F3N6O4/c1-4-30-32(44)11-8-25-14-29(51)16-34(38(25)30)47-13-12-31-33(21-47)45-40(46-39(31)48-20-28-15-36(52)35(22-48)50(28)37(53)5-2)54-23-41(3)17-27(43)19-49(41)18-24-6-9-26(42)10-7-24/h1,5-11,14,16,27-28,35-36,51-52H,2,12-13,15,17-23H2,3H3/t27-,28+,35+,36?,41+/m1/s1
• InChIKey: CZXKSCJRIBVHOK-ALSJPFRLSA-N
• XLogP: 4.88
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.81
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 166551065) is 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OC[C@]5(C)C[C@@H](F)CN5Cc5ccc(F)cc5)nc4N4C[C@@H]5CC(O)[C@H](C4)N5C(=O)C=C)C3)c12.

What is the InChIKey of 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is CZXKSCJRIBVHOK-ALSJPFRLSA-N. The full InChI is InChI=1S/C41H41F3N6O4/c1-4-30-32(44)11-8-25-14-29(51)16-34(38(25)30)47-13-12-31-33(21-47)45-40(46-39(31)48-20-28-15-36(52)35(22-48)50(28)37(53)5-2)54-23-41(3)17-27(43)19-49(41)18-24-6-9-26(42)10-7-24/h1,5-11,14,16,27-28,35-36,51-52H,2,12-13,15,17-23H2,3H3/t27-,28+,35+,36?,41+/m1/s1.

What are the key properties of 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 738.81 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-[(4-fluorophenyl)methyl]-2-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 166551065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).