(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

C39H34F3N7O3 — CID 176869397

About (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one

(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 176869397) has the molecular formula C39H34F3N7O3 and a molecular weight of 705.74 g/mol. Its IUPAC name is (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 176869397
• Molecular Formula: C39H34F3N7O3
• Molecular Weight: 705.74 g/mol
• Exact Mass: 705.27
• IUPAC Name: (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)/C(F)=C/c5ccccn5)nc(OC[C@@H]5CCCN5C)nc4c3F)c12
• InChI: InChI=1S/C39H34F3N7O3/c1-3-28-31(40)12-9-22-15-27(50)17-29(33(22)28)35-34(42)36-30(18-44-35)37(46-39(45-36)52-21-26-8-6-14-47(26)2)48-19-24-10-11-25(20-48)49(24)38(51)32(41)16-23-7-4-5-13-43-23/h1,4-5,7,9,12-13,15-18,24-26,50H,6,8,10-11,14,19-21H2,2H3/b32-16-/t24?,25?,26-/m0/s1
• InChIKey: KTNZCLCHNOOKKW-NUPBRAKTSA-N
• XLogP: 5.87
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
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 (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one (CID 176869397) is (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)/C(F)=C/c5ccccn5)nc(OC[C@@H]5CCCN5C)nc4c3F)c12.

What is the InChIKey of (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

The InChIKey is KTNZCLCHNOOKKW-NUPBRAKTSA-N. The full InChI is InChI=1S/C39H34F3N7O3/c1-3-28-31(40)12-9-22-15-27(50)17-29(33(22)28)35-34(42)36-30(18-44-35)37(46-39(45-36)52-21-26-8-6-14-47(26)2)48-19-24-10-11-25(20-48)49(24)38(51)32(41)16-23-7-4-5-13-43-23/h1,4-5,7,9,12-13,15-18,24-26,50H,6,8,10-11,14,19-21H2,2H3/b32-16-/t24?,25?,26-/m0/s1.

What are the key properties of (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one?

(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 705.74 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 176869397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).