2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide

C63H66F4N10O7 — CID 170956020

About 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide

2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide (PubChem CID 170956020) has the molecular formula C63H66F4N10O7 and a molecular weight of 1151.28 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide
• PubChem CID: 170956020
• Molecular Formula: C63H66F4N10O7
• Molecular Weight: 1151.28 g/mol
• Exact Mass: 1150.51
• IUPAC Name: 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC5CN6)nc(OC5CCOCC5)nc4c3OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c12.O=CNC(CO)c1ccc(-c2c(F)cc(F)cc2F)cc1
• InChI: InChI=1S/C48H54FN9O5.C15H12F3NO2/c1-5-36-39(49)13-12-31-19-34(59)21-37(41(31)36)42-45(43-38(23-51-42)46(57-24-32-20-33(57)22-50-32)53-48(52-43)63-35-14-17-61-18-15-35)62-26-29-8-10-30(11-9-29)40-25-58(55-54-40)44(27(2)3)47(60)56-16-6-7-28(56)4;16-11-5-12(17)15(13(18)6-11)10-3-1-9(2-4-10)14(7-20)19-8-21/h8-13,19,21,23,25,27-28,32-33,35,44,50,59H,5-7,14-18,20,22,24,26H2,1-4H3;1-6,8,14,20H,7H2,(H,19,21)
• InChIKey: IKHNZDBOMKQBOG-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 202.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.28
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide?

The IUPAC name of 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide (CID 170956020) is 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide.

What is the SMILES notation for 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide?

The canonical SMILES for 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC5CN6)nc(OC5CCOCC5)nc4c3OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c12.O=CNC(CO)c1ccc(-c2c(F)cc(F)cc2F)cc1.

What is the InChIKey of 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide?

The InChIKey is IKHNZDBOMKQBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN9O5.C15H12F3NO2/c1-5-36-39(49)13-12-31-19-34(59)21-37(41(31)36)42-45(43-38(23-51-42)46(57-24-32-20-33(57)22-50-32)53-48(52-43)63-35-14-17-61-18-15-35)62-26-29-8-10-30(11-9-29)40-25-58(55-54-40)44(27(2)3)47(60)56-16-6-7-28(56)4;16-11-5-12(17)15(13(18)6-11)10-3-1-9(2-4-10)14(7-20)19-8-21/h8-13,19,21,23,25,27-28,32-33,35,44,50,59H,5-7,14-18,20,22,24,26H2,1-4H3;1-6,8,14,20H,7H2,(H,19,21).

What are the key properties of 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide?

2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide has a molecular weight of 1151.28 g/mol, XLogP of 9.96, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide is sourced from PubChem (CID 170956020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).