4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide

C50H52Cl2FN9O7 — CID 144807623

About 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide

4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 144807623) has the molecular formula C50H52Cl2FN9O7 and a molecular weight of 980.93 g/mol. Its IUPAC name is 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
• PubChem CID: 144807623
• Molecular Formula: C50H52Cl2FN9O7
• Molecular Weight: 980.93 g/mol
• Exact Mass: 979.34
• IUPAC Name: 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCC(=O)N3CCC(n4cc(-c5cnc6c(c5)OC(c5c(Cl)ccc(F)c5Cl)N6)cn4)CC3)CC2)cc1
• InChI: InChI=1S/C50H52Cl2FN9O7/c1-4-54-49(67)46-43(47(69-58-46)35-22-34(28(2)3)38(63)23-39(35)64)30-7-5-29(6-8-30)26-59-17-19-61(20-18-59)42(66)12-11-41(65)60-15-13-33(14-16-60)62-27-32(25-56-62)31-21-40-48(55-24-31)57-50(68-40)44-36(51)9-10-37(53)45(44)52/h5-10,21-25,27-28,33,50,63-64H,4,11-20,26H2,1-3H3,(H,54,67)(H,55,57)
• InChIKey: UVSSDZVJZRTXDZ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 191.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.93
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?

The IUPAC name of 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (CID 144807623) is 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCC(=O)N3CCC(n4cc(-c5cnc6c(c5)OC(c5c(Cl)ccc(F)c5Cl)N6)cn4)CC3)CC2)cc1.

What is the InChIKey of 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?

The InChIKey is UVSSDZVJZRTXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52Cl2FN9O7/c1-4-54-49(67)46-43(47(69-58-46)35-22-34(28(2)3)38(63)23-39(35)64)30-7-5-29(6-8-30)26-59-17-19-61(20-18-59)42(66)12-11-41(65)60-15-13-33(14-16-60)62-27-32(25-56-62)31-21-40-48(55-24-31)57-50(68-40)44-36(51)9-10-37(53)45(44)52/h5-10,21-25,27-28,33,50,63-64H,4,11-20,26H2,1-3H3,(H,54,67)(H,55,57).

What are the key properties of 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?

4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 980.93 g/mol, XLogP of 8.79, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[4-[4-[2-(2,6-dichloro-3-fluorophenyl)-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 144807623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).