3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide

C54H59ClFN11O7 — CID 170425921

About 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide

3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide (PubChem CID 170425921) has the molecular formula C54H59ClFN11O7 and a molecular weight of 1028.59 g/mol. Its IUPAC name is 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide
• PubChem CID: 170425921
• Molecular Formula: C54H59ClFN11O7
• Molecular Weight: 1028.59 g/mol
• Exact Mass: 1027.43
• IUPAC Name: 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3CCCOCCC(=O)NCc3ccc(-n4c(-c5cc(CC)c(O)cc5O)n[nH]c4=O)cc3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C54H59ClFN11O7/c1-3-36-28-42(47(69)29-46(36)68)51-61-62-54(72)67(51)38-15-13-35(14-16-38)30-58-48(70)19-27-73-26-7-22-63-21-6-10-40(63)33-74-53-59-44-32-64(45-12-5-9-37-8-4-11-43(55)49(37)45)23-18-41(44)50(60-53)65-24-25-66(52(71)34(2)56)39(31-65)17-20-57/h4-5,8-9,11-16,28-29,39-40,68-69H,2-3,6-7,10,17-19,21-27,30-33H2,1H3,(H,58,70)(H,62,72)
• InChIKey: SIFBPBKJMINMNK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 218.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.59
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide?

The IUPAC name of 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide (CID 170425921) is 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide.

What is the SMILES notation for 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide?

The canonical SMILES for 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3CCCOCCC(=O)NCc3ccc(-n4c(-c5cc(CC)c(O)cc5O)n[nH]c4=O)cc3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide?

The InChIKey is SIFBPBKJMINMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59ClFN11O7/c1-3-36-28-42(47(69)29-46(36)68)51-61-62-54(72)67(51)38-15-13-35(14-16-38)30-58-48(70)19-27-73-26-7-22-63-21-6-10-40(63)33-74-53-59-44-32-64(45-12-5-9-37-8-4-11-43(55)49(37)45)23-18-41(44)50(60-53)65-24-25-66(52(71)34(2)56)39(31-65)17-20-57/h4-5,8-9,11-16,28-29,39-40,68-69H,2-3,6-7,10,17-19,21-27,30-33H2,1H3,(H,58,70)(H,62,72).

What are the key properties of 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide?

3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide has a molecular weight of 1028.59 g/mol, XLogP of 6.73, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propoxy]-N-[[4-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 170425921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).