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

C45H47Cl2FN10O6 — CID 136501792

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

4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 136501792) has the molecular formula C45H47Cl2FN10O6 and a molecular weight of 913.84 g/mol. Its IUPAC name is 4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 136501792
• Molecular Formula: C45H47Cl2FN10O6
• Molecular Weight: 913.84 g/mol
• Exact Mass: 912.30
• IUPAC Name: 4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]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(C(=O)N(C)CC(=O)N2CCC(n3cc(-c4cnc(N)c(OC(C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1
• InChI: InChI=1S/C45H47Cl2FN10O6/c1-6-50-44(62)43-54-53-42(32-18-31(24(2)3)35(59)19-36(32)60)58(43)30-9-7-26(8-10-30)45(63)55(5)23-38(61)56-15-13-29(14-16-56)57-22-28(21-52-57)27-17-37(41(49)51-20-27)64-25(4)39-33(46)11-12-34(48)40(39)47/h7-12,17-22,24-25,29,59-60H,6,13-16,23H2,1-5H3,(H2,49,51)(H,50,62)
• InChIKey: MHHMXJLGSASCTB-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 206.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.84
LogP ≤ 5	7.58
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-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 136501792) is 4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]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-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]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(C(=O)N(C)CC(=O)N2CCC(n3cc(-c4cnc(N)c(OC(C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1.

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

The InChIKey is MHHMXJLGSASCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47Cl2FN10O6/c1-6-50-44(62)43-54-53-42(32-18-31(24(2)3)35(59)19-36(32)60)58(43)30-9-7-26(8-10-30)45(63)55(5)23-38(61)56-15-13-29(14-16-56)57-22-28(21-52-57)27-17-37(41(49)51-20-27)64-25(4)39-33(46)11-12-34(48)40(39)47/h7-12,17-22,24-25,29,59-60H,6,13-16,23H2,1-5H3,(H2,49,51)(H,50,62).

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

4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 913.84 g/mol, XLogP of 7.58, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-methylcarbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136501792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).