(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile

C42H42F3N7O4 — CID 166550409

About (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile

(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile (PubChem CID 166550409) has the molecular formula C42H42F3N7O4 and a molecular weight of 765.84 g/mol. Its IUPAC name is (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile.

Molecular Properties

• Compound Name: (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
• PubChem CID: 166550409
• Molecular Formula: C42H42F3N7O4
• Molecular Weight: 765.84 g/mol
• Exact Mass: 765.33
• IUPAC Name: (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC(C#N)[C@@H](C5)N6C(=O)C=C)nc(OC[C@]5(C)C[C@@H](F)CN5C5CCC(C)(O)CC5)nc4c3F)c12
• InChI: InChI=1S/C42H42F3N7O4/c1-5-29-32(44)8-7-23-14-28(53)15-30(35(23)29)37-36(45)38-31(18-47-37)39(50-20-27-13-24(17-46)33(21-50)52(27)34(54)6-2)49-40(48-38)56-22-41(3)16-25(43)19-51(41)26-9-11-42(4,55)12-10-26/h1,6-8,14-15,18,24-27,33,53,55H,2,9-13,16,19-22H2,3-4H3/t24?,25-,26?,27-,33-,41+,42?/m1/s1
• InChIKey: GVNKOPKQVVCXGG-PQSBFHLRSA-N
• XLogP: 5.80
• TPSA: 138.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.84
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The IUPAC name of (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile (CID 166550409) is (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile.

What is the SMILES notation for (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The canonical SMILES for (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC(C#N)[C@@H](C5)N6C(=O)C=C)nc(OC[C@]5(C)C[C@@H](F)CN5C5CCC(C)(O)CC5)nc4c3F)c12.

What is the InChIKey of (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The InChIKey is GVNKOPKQVVCXGG-PQSBFHLRSA-N. The full InChI is InChI=1S/C42H42F3N7O4/c1-5-29-32(44)8-7-23-14-28(53)15-30(35(23)29)37-36(45)38-31(18-47-37)39(50-20-27-13-24(17-46)33(21-50)52(27)34(54)6-2)49-40(48-38)56-22-41(3)16-25(43)19-51(41)26-9-11-42(4,55)12-10-26/h1,6-8,14-15,18,24-27,33,53,55H,2,9-13,16,19-22H2,3-4H3/t24?,25-,26?,27-,33-,41+,42?/m1/s1.

What are the key properties of (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile has a molecular weight of 765.84 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile is sourced from PubChem (CID 166550409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).