4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C62H68ClF3N14O7 — CID 167011033

About 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167011033) has the molecular formula C62H68ClF3N14O7 and a molecular weight of 1213.76 g/mol. Its IUPAC name is 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167011033
• Molecular Formula: C62H68ClF3N14O7
• Molecular Weight: 1213.76 g/mol
• Exact Mass: 1212.50
• IUPAC Name: 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC[C@H](C(=O)N4CCN(C(=O)C5CCN(Cc6ccc(-n7c(C(=O)NCC(F)(F)F)nnc7-c7cc(C)c(O)cc7O)cc6)CC5)CC4)N3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C62H68ClF3N14O7/c1-4-53(83)79-30-29-78(34-43(79)17-21-67)55-45-20-24-77(49-10-6-8-40-7-5-9-47(63)54(40)49)35-48(45)69-61(70-55)87-36-44-15-16-50(73(44)3)60(86)76-27-25-75(26-28-76)59(85)41-18-22-74(23-19-41)33-39-11-13-42(14-12-39)80-56(46-31-38(2)51(81)32-52(46)82)71-72-57(80)58(84)68-37-62(64,65)66/h4-14,31-32,41,43-44,50,81-82H,1,15-20,22-30,33-37H2,2-3H3,(H,68,84)/t43-,44-,50+/m0/s1
• InChIKey: NWYVILWXRGCZCI-KYORVJCWSA-N
• XLogP: 6.65
• TPSA: 232.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.76
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167011033) is 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC[C@H](C(=O)N4CCN(C(=O)C5CCN(Cc6ccc(-n7c(C(=O)NCC(F)(F)F)nnc7-c7cc(C)c(O)cc7O)cc6)CC5)CC4)N3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is NWYVILWXRGCZCI-KYORVJCWSA-N. The full InChI is InChI=1S/C62H68ClF3N14O7/c1-4-53(83)79-30-29-78(34-43(79)17-21-67)55-45-20-24-77(49-10-6-8-40-7-5-9-47(63)54(40)49)35-48(45)69-61(70-55)87-36-44-15-16-50(73(44)3)60(86)76-27-25-75(26-28-76)59(85)41-18-22-74(23-19-41)33-39-11-13-42(14-12-39)80-56(46-31-38(2)51(81)32-52(46)82)71-72-57(80)58(84)68-37-62(64,65)66/h4-14,31-32,41,43-44,50,81-82H,1,15-20,22-30,33-37H2,2-3H3,(H,68,84)/t43-,44-,50+/m0/s1.

What are the key properties of 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1213.76 g/mol, XLogP of 6.65, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[(2R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167011033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).