4-[4-[[4-[3-[[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]azetidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C55H56ClF3N12O6 — CID 167011558

About 4-[4-[[4-[3-[[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]azetidine-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-[3-[[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]azetidine-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 167011558) has the molecular formula C55H56ClF3N12O6 and a molecular weight of 1073.58 g/mol. Its IUPAC name is 4-[4-[[4-[3-[[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]azetidine-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-[3-[[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]azetidine-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: 167011558
• Molecular Formula: C55H56ClF3N12O6
• Molecular Weight: 1073.58 g/mol
• Exact Mass: 1072.41
• IUPAC Name: 4-[4-[[4-[3-[[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]azetidine-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(OCC3CN(C(=O)C4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C)c(O)cc6O)cc5)CC4)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C55H56ClF3N12O6/c1-3-47(74)70-23-22-68(29-39(70)14-18-60)49-40-17-21-67(44-9-5-7-36-6-4-8-42(56)48(36)44)30-43(40)62-54(63-49)77-31-35-27-69(28-35)53(76)37-15-19-66(20-16-37)26-34-10-12-38(13-11-34)71-50(41-24-33(2)45(72)25-46(41)73)64-65-51(71)52(75)61-32-55(57,58)59/h3-13,24-25,35,37,39,72-73H,1,14-17,19-23,26-32H2,2H3,(H,61,75)/t39-/m0/s1
• InChIKey: LISBQLSFTCGEOU-KDXMTYKHSA-N
• XLogP: 6.97
• TPSA: 209.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.58
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[3-[[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]azetidine-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-[3-[[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]azetidine-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 167011558) is 4-[4-[[4-[3-[[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]azetidine-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-[3-[[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]azetidine-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-[3-[[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]azetidine-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(OCC3CN(C(=O)C4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C)c(O)cc6O)cc5)CC4)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 4-[4-[[4-[3-[[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]azetidine-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 LISBQLSFTCGEOU-KDXMTYKHSA-N. The full InChI is InChI=1S/C55H56ClF3N12O6/c1-3-47(74)70-23-22-68(29-39(70)14-18-60)49-40-17-21-67(44-9-5-7-36-6-4-8-42(56)48(36)44)30-43(40)62-54(63-49)77-31-35-27-69(28-35)53(76)37-15-19-66(20-16-37)26-34-10-12-38(13-11-34)71-50(41-24-33(2)45(72)25-46(41)73)64-65-51(71)52(75)61-32-55(57,58)59/h3-13,24-25,35,37,39,72-73H,1,14-17,19-23,26-32H2,2H3,(H,61,75)/t39-/m0/s1.

What are the key properties of 4-[4-[[4-[3-[[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]azetidine-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-[3-[[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]azetidine-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 1073.58 g/mol, XLogP of 6.97, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[3-[[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]azetidine-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 167011558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).