4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C48H53Cl2FN10O5 — CID 174987830

About 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 174987830) has the molecular formula C48H53Cl2FN10O5 and a molecular weight of 939.92 g/mol. Its IUPAC name is 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 174987830
• Molecular Formula: C48H53Cl2FN10O5
• Molecular Weight: 939.92 g/mol
• Exact Mass: 938.36
• IUPAC Name: 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CCC(n4cc(-c5cnc(N)c(OCCc6c(Cl)ccc(F)c6Cl)c5)cn4)CC3)CC2)cc1
• InChI: InChI=1S/C48H53Cl2FN10O5/c1-4-53-47(64)46-57-56-45(37-22-36(28(2)3)40(62)23-41(37)63)61(46)34-7-5-29(6-8-34)26-58-16-11-30(12-17-58)48(65)59-18-13-33(14-19-59)60-27-32(25-55-60)31-21-42(44(52)54-24-31)66-20-15-35-38(49)9-10-39(51)43(35)50/h5-10,21-25,27-28,30,33,62-63H,4,11-20,26H2,1-3H3,(H2,52,54)(H,53,64)
• InChIKey: YAODKUBSTLDIPN-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 189.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.92
LogP ≤ 5	8.20
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-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 174987830) is 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CCC(n4cc(-c5cnc(N)c(OCCc6c(Cl)ccc(F)c6Cl)c5)cn4)CC3)CC2)cc1.

What is the InChIKey of 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is YAODKUBSTLDIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53Cl2FN10O5/c1-4-53-47(64)46-57-56-45(37-22-36(28(2)3)40(62)23-41(37)63)61(46)34-7-5-29(6-8-34)26-58-16-11-30(12-17-58)48(65)59-18-13-33(14-19-59)60-27-32(25-55-60)31-21-42(44(52)54-24-31)66-20-15-35-38(49)9-10-39(51)43(35)50/h5-10,21-25,27-28,30,33,62-63H,4,11-20,26H2,1-3H3,(H2,52,54)(H,53,64).

What are the key properties of 4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

4-[4-[[4-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 939.92 g/mol, XLogP of 8.20, 14 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-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 174987830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).