3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C40H41F4N7O4 — CID 174334022

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

3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 174334022) has the molecular formula C40H41F4N7O4 and a molecular weight of 759.81 g/mol. Its IUPAC name is 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 174334022
• Molecular Formula: C40H41F4N7O4
• Molecular Weight: 759.81 g/mol
• Exact Mass: 759.32
• IUPAC Name: 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)N[C@@H]5C[C@H]5F)nc(OCC5(CN6CCC(F)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C40H41F4N7O4/c1-3-26-28(42)7-4-21-14-25(52)15-27(31(21)26)34-33(44)35-32(37(46-34)54-2)36(50-17-23-5-6-24(18-50)51(23)39(53)45-30-16-29(30)43)48-38(47-35)55-20-40(10-11-40)19-49-12-8-22(41)9-13-49/h1,4,7,14-15,22-24,29-30,52H,5-6,8-13,16-20H2,2H3,(H,45,53)/t23?,24?,29-,30-/m1/s1
• InChIKey: YYXNYBZPGBRLRR-WDTPKOOYSA-N
• XLogP: 5.88
• TPSA: 116.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.81
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 174334022) is 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

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

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

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

The InChIKey is YYXNYBZPGBRLRR-WDTPKOOYSA-N. The full InChI is InChI=1S/C40H41F4N7O4/c1-3-26-28(42)7-4-21-14-25(52)15-27(31(21)26)34-33(44)35-32(37(46-34)54-2)36(50-17-23-5-6-24(18-50)51(23)39(53)45-30-16-29(30)43)48-38(47-35)55-20-40(10-11-40)19-49-12-8-22(41)9-13-49/h1,4,7,14-15,22-24,29-30,52H,5-6,8-13,16-20H2,2H3,(H,45,53)/t23?,24?,29-,30-/m1/s1.

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

3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 759.81 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-N-[(1R,2R)-2-fluorocyclopropyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 174334022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).