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

C52H57Cl2FN10O7 — CID 137375287

IUPAC[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CC(C(=O)OC[C@@H](NC(=O)c4cc(-c5cc(NC(C)C)ncc5Cl)c[nH]4)c4cccc(Cl)c4)C3)CC2)c(F)c1
InChIInChI=1S/C52H57Cl2FN10O7/c1-6-56-50(69)48-62-61-47(39-19-37(28(2)3)44(66)21-45(39)67)65(48)36-11-10-32(41(55)18-36)24-63-14-12-30(13-15-63)51(70)64-25-34(26-64)52(71)72-27-43(31-8-7-9-35(53)16-31)60-49(68)42-17-33(22-57-42)38-20-46(59-29(4)5)58-23-40(38)54/h7-11,16-23,28-30,34,43,57,66-67H,6,12-15,24-27H2,1-5H3,(H,56,69)(H,58,59)(H,60,68)/t43-/m1/s1
InChIKeyCAZBPQUHCIYQDB-VZUYHUTRSA-N
MW1023.99 g/mol
LogP8.26
Rot. Bonds17

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

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate (PubChem CID 137375287) has the molecular formula C52H57Cl2FN10O7 and a molecular weight of 1023.99 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate
PubChem CID137375287
Molecular FormulaC52H57Cl2FN10O7
Molecular Weight1023.99 g/mol
Exact Mass1022.38
IUPAC Name[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CC(C(=O)OC[C@@H](NC(=O)c4cc(-c5cc(NC(C)C)ncc5Cl)c[nH]4)c4cccc(Cl)c4)C3)CC2)c(F)c1
InChIInChI=1S/C52H57Cl2FN10O7/c1-6-56-50(69)48-62-61-47(39-19-37(28(2)3)44(66)21-45(39)67)65(48)36-11-10-32(41(55)18-36)24-63-14-12-30(13-15-63)51(70)64-25-34(26-64)52(71)72-27-43(31-8-7-9-35(53)16-31)60-49(68)42-17-33(22-57-42)38-20-46(59-29(4)5)58-23-40(38)54/h7-11,16-23,28-30,34,43,57,66-67H,6,12-15,24-27H2,1-5H3,(H,56,69)(H,58,59)(H,60,68)/t43-/m1/s1
InChIKeyCAZBPQUHCIYQDB-VZUYHUTRSA-N
XLogP8.26
TPSA219.93 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001023.99
LogP ≤ 58.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate?
The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate (CID 137375287) is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate.
What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CC(C(=O)OC[C@@H](NC(=O)c4cc(-c5cc(NC(C)C)ncc5Cl)c[nH]4)c4cccc(Cl)c4)C3)CC2)c(F)c1.
What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate?
The InChIKey is CAZBPQUHCIYQDB-VZUYHUTRSA-N. The full InChI is InChI=1S/C52H57Cl2FN10O7/c1-6-56-50(69)48-62-61-47(39-19-37(28(2)3)44(66)21-45(39)67)65(48)36-11-10-32(41(55)18-36)24-63-14-12-30(13-15-63)51(70)64-25-34(26-64)52(71)72-27-43(31-8-7-9-35(53)16-31)60-49(68)42-17-33(22-57-42)38-20-46(59-29(4)5)58-23-40(38)54/h7-11,16-23,28-30,34,43,57,66-67H,6,12-15,24-27H2,1-5H3,(H,56,69)(H,58,59)(H,60,68)/t43-/m1/s1.
What are the key properties of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate?
[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate has a molecular weight of 1023.99 g/mol, XLogP of 8.26, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]azetidine-3-carboxylate is sourced from PubChem (CID 137375287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).