(1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile

C42H46F2N8O3 — CID 175815850

About (1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile

(1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile (PubChem CID 175815850) has the molecular formula C42H46F2N8O3 and a molecular weight of 748.88 g/mol. Its IUPAC name is (1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-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-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
• PubChem CID: 175815850
• Molecular Formula: C42H46F2N8O3
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.37
• IUPAC Name: (1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2c1[C@H](N1CCc3c(nc(OC[C@]4(C)C[C@@H](F)CN4Cc4ccncc4)nc3N3C[C@H]4CC(C#N)[C@@H](C3)N4C(=O)C=C)C1)C[C@](C)(O)C2
• InChI: InChI=1S/C42H46F2N8O3/c1-5-31-33(44)8-7-27-16-42(4,54)18-35(38(27)31)49-14-11-32-34(23-49)47-40(55-25-41(3)17-29(43)21-51(41)20-26-9-12-46-13-10-26)48-39(32)50-22-30-15-28(19-45)36(24-50)52(30)37(53)6-2/h1,6-10,12-13,28-30,35-36,54H,2,11,14-18,20-25H2,3-4H3/t28?,29-,30-,35-,36-,41+,42-/m1/s1
• InChIKey: WKJVVVSFRROTQC-YVCJLSNBSA-N
• XLogP: 4.29
• TPSA: 121.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
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-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-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-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile (CID 175815850) is (1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-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-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-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-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile is C#Cc1c(F)ccc2c1[C@H](N1CCc3c(nc(OC[C@]4(C)C[C@@H](F)CN4Cc4ccncc4)nc3N3C[C@H]4CC(C#N)[C@@H](C3)N4C(=O)C=C)C1)C[C@](C)(O)C2.

What is the InChIKey of (1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

The InChIKey is WKJVVVSFRROTQC-YVCJLSNBSA-N. The full InChI is InChI=1S/C42H46F2N8O3/c1-5-31-33(44)8-7-27-16-42(4,54)18-35(38(27)31)49-14-11-32-34(23-49)47-40(55-25-41(3)17-29(43)21-51(41)20-26-9-12-46-13-10-26)48-39(32)50-22-30-15-28(19-45)36(24-50)52(30)37(53)6-2/h1,6-10,12-13,28-30,35-36,54H,2,11,14-18,20-25H2,3-4H3/t28?,29-,30-,35-,36-,41+,42-/m1/s1.

What are the key properties of (1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile?

(1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile has a molecular weight of 748.88 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[7-[(1R,3R)-8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2,4-dihydro-1H-naphthalen-1-yl]-2-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile is sourced from PubChem (CID 175815850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).