[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate

C48H52Cl2FN9O6 — CID 137375277

About [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate

[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate (PubChem CID 137375277) has the molecular formula C48H52Cl2FN9O6 and a molecular weight of 940.90 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate
• PubChem CID: 137375277
• Molecular Formula: C48H52Cl2FN9O6
• Molecular Weight: 940.90 g/mol
• Exact Mass: 939.34
• IUPAC Name: [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)OCC(NC(=O)c3cc(-c4cc(NC(C)C)ncc4Cl)c[nH]3)c3cccc(Cl)c3)CC2)c(F)c1
• InChI: InChI=1S/C48H52Cl2FN9O6/c1-6-52-47(64)45-58-57-44(36-19-34(26(2)3)41(61)21-42(36)62)60(45)33-11-10-30(38(51)18-33)24-59-14-12-28(13-15-59)48(65)66-25-40(29-8-7-9-32(49)16-29)56-46(63)39-17-31(22-53-39)35-20-43(55-27(4)5)54-23-37(35)50/h7-11,16-23,26-28,40,53,61-62H,6,12-15,24-25H2,1-5H3,(H,52,64)(H,54,55)(H,56,63)
• InChIKey: XMAXSZIYEBEHCC-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 199.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	940.90
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate?

The IUPAC name of [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate (CID 137375277) is [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate?

The canonical SMILES for [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)OCC(NC(=O)c3cc(-c4cc(NC(C)C)ncc4Cl)c[nH]3)c3cccc(Cl)c3)CC2)c(F)c1.

What is the InChIKey of [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate?

The InChIKey is XMAXSZIYEBEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52Cl2FN9O6/c1-6-52-47(64)45-58-57-44(36-19-34(26(2)3)41(61)21-42(36)62)60(45)33-11-10-30(38(51)18-33)24-59-14-12-28(13-15-59)48(65)66-25-40(29-8-7-9-32(49)16-29)56-46(63)39-17-31(22-53-39)35-20-43(55-27(4)5)54-23-37(35)50/h7-11,16-23,26-28,40,53,61-62H,6,12-15,24-25H2,1-5H3,(H,52,64)(H,54,55)(H,56,63).

What are the key properties of [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate?

[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate has a molecular weight of 940.90 g/mol, XLogP of 8.80, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 137375277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).