4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide

C59H67ClFN13O5 — CID 176552246

About 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide

4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 176552246) has the molecular formula C59H67ClFN13O5 and a molecular weight of 1092.72 g/mol. Its IUPAC name is 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 176552246
• Molecular Formula: C59H67ClFN13O5
• Molecular Weight: 1092.72 g/mol
• Exact Mass: 1091.51
• IUPAC Name: 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide
• SMILES: CNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C3CCN([C@H]4C[C@@H](COc5nc(N6CC7CCC(C6)N7)c6cnc(-c7cccc8cccc(Cl)c78)c(F)c6n5)N(C)C4)CC3)CC2)cc1
• InChI: InChI=1S/C59H67ClFN13O5/c1-34(2)44-26-45(49(76)27-48(44)75)55-67-68-56(57(77)62-3)74(55)40-15-11-35(12-16-40)29-70-21-23-72(24-22-70)58(78)37-17-19-71(20-18-37)41-25-42(69(4)32-41)33-79-59-65-53-46(54(66-59)73-30-38-13-14-39(31-73)64-38)28-63-52(51(53)61)43-9-5-7-36-8-6-10-47(60)50(36)43/h5-12,15-16,26-28,34,37-39,41-42,64,75-76H,13-14,17-25,29-33H2,1-4H3,(H,62,77)/t38?,39?,41-,42-/m0/s1
• InChIKey: QXICKEXYPLIVKF-AMRXXVRQSA-N
• XLogP: 7.23
• TPSA: 193.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.72
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide (CID 176552246) is 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide is CNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C3CCN([C@H]4C[C@@H](COc5nc(N6CC7CCC(C6)N7)c6cnc(-c7cccc8cccc(Cl)c78)c(F)c6n5)N(C)C4)CC3)CC2)cc1.

What is the InChIKey of 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide?

The InChIKey is QXICKEXYPLIVKF-AMRXXVRQSA-N. The full InChI is InChI=1S/C59H67ClFN13O5/c1-34(2)44-26-45(49(76)27-48(44)75)55-67-68-56(57(77)62-3)74(55)40-15-11-35(12-16-40)29-70-21-23-72(24-22-70)58(78)37-17-19-71(20-18-37)41-25-42(69(4)32-41)33-79-59-65-53-46(54(66-59)73-30-38-13-14-39(31-73)64-38)28-63-52(51(53)61)43-9-5-7-36-8-6-10-47(60)50(36)43/h5-12,15-16,26-28,34,37-39,41-42,64,75-76H,13-14,17-25,29-33H2,1-4H3,(H,62,77)/t38?,39?,41-,42-/m0/s1.

What are the key properties of 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide?

4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 1092.72 g/mol, XLogP of 7.23, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[1-[(3S,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176552246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).