4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C58H67FN12O5 — CID 176552211

About 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 176552211) has the molecular formula C58H67FN12O5 and a molecular weight of 1031.25 g/mol. Its IUPAC name is 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• PubChem CID: 176552211
• Molecular Formula: C58H67FN12O5
• Molecular Weight: 1031.25 g/mol
• Exact Mass: 1030.53
• IUPAC Name: 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• SMILES: Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5C[C@H](N6CCN(C(=O)C7CCN(Cc8ccc(-n9c(-c%10cc(C(C)C)c(O)cc%10O)n[nH]c9=O)cc8)CC7)CC6)CN5C)nc4c3F)c12
• InChI: InChI=1S/C58H67FN12O5/c1-34(2)45-26-46(49(73)27-48(45)72)55-64-65-58(75)71(55)41-15-11-36(12-16-41)29-67-19-17-38(18-20-67)56(74)69-23-21-68(22-24-69)42-25-43(66(4)32-42)33-76-57-62-53-47(54(63-57)70-30-39-13-14-40(31-70)61-39)28-60-52(51(53)59)44-10-6-9-37-8-5-7-35(3)50(37)44/h5-12,15-16,26-28,34,38-40,42-43,61,72-73H,13-14,17-25,29-33H2,1-4H3,(H,65,75)/t39?,40?,42-,43-/m0/s1
• InChIKey: VXWUPRWKNSSTOQ-UNNMYABISA-N
• XLogP: 6.82
• TPSA: 184.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.25
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 176552211) is 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is Cc1cccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5C[C@H](N6CCN(C(=O)C7CCN(Cc8ccc(-n9c(-c%10cc(C(C)C)c(O)cc%10O)n[nH]c9=O)cc8)CC7)CC6)CN5C)nc4c3F)c12.

What is the InChIKey of 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

The InChIKey is VXWUPRWKNSSTOQ-UNNMYABISA-N. The full InChI is InChI=1S/C58H67FN12O5/c1-34(2)45-26-46(49(73)27-48(45)72)55-64-65-58(75)71(55)41-15-11-36(12-16-41)29-67-19-17-38(18-20-67)56(74)69-23-21-68(22-24-69)42-25-43(66(4)32-42)33-76-57-62-53-47(54(63-57)70-30-39-13-14-40(31-70)61-39)28-60-52(51(53)59)44-10-6-9-37-8-5-7-35(3)50(37)44/h5-12,15-16,26-28,34,38-40,42-43,61,72-73H,13-14,17-25,29-33H2,1-4H3,(H,65,75)/t39?,40?,42-,43-/m0/s1.

What are the key properties of 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?

4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 1031.25 g/mol, XLogP of 6.82, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[(3S,5S)-5-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 176552211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).