[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone

C40H40F3IN6O4 — CID 174334120

About [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone

[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone (PubChem CID 174334120) has the molecular formula C40H40F3IN6O4 and a molecular weight of 852.70 g/mol. Its IUPAC name is [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone.

Molecular Properties

• Compound Name: [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone
• PubChem CID: 174334120
• Molecular Formula: C40H40F3IN6O4
• Molecular Weight: 852.70 g/mol
• Exact Mass: 852.21
• IUPAC Name: [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)[C@H]5CC5F)nc(OCC5(CN6CCC(I)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C40H40F3IN6O4/c1-3-26-29(41)7-4-21-14-25(51)15-28(31(21)26)34-33(43)35-32(37(45-34)53-2)36(49-17-23-5-6-24(18-49)50(23)38(52)27-16-30(27)42)47-39(46-35)54-20-40(10-11-40)19-48-12-8-22(44)9-13-48/h1,4,7,14-15,22-24,27,30,51H,5-6,8-13,16-20H2,2H3/t23?,24?,27-,30?/m0/s1
• InChIKey: QXMSLQHTRXTMPI-YVETZMRGSA-N
• XLogP: 6.41
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone?

The IUPAC name of [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone (CID 174334120) is [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone.

What is the SMILES notation for [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone?

The canonical SMILES for [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)[C@H]5CC5F)nc(OCC5(CN6CCC(I)CC6)CC5)nc4c3F)c12.

What is the InChIKey of [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone?

The InChIKey is QXMSLQHTRXTMPI-YVETZMRGSA-N. The full InChI is InChI=1S/C40H40F3IN6O4/c1-3-26-29(41)7-4-21-14-25(51)15-28(31(21)26)34-33(43)35-32(37(45-34)53-2)36(49-17-23-5-6-24(18-49)50(23)38(52)27-16-30(27)42)47-39(46-35)54-20-40(10-11-40)19-48-12-8-22(44)9-13-48/h1,4,7,14-15,22-24,27,30,51H,5-6,8-13,16-20H2,2H3/t23?,24?,27-,30?/m0/s1.

What are the key properties of [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone?

[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone has a molecular weight of 852.70 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-iodopiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(1R)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 174334120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).