[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]piperidine-4-carboxylate

C54H61Cl2FN10O7 — CID 137375321

About [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]piperidine-4-carboxylate

[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]piperidine-4-carboxylate (PubChem CID 137375321) has the molecular formula C54H61Cl2FN10O7 and a molecular weight of 1052.05 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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
• PubChem CID: 137375321
• Molecular Formula: C54H61Cl2FN10O7
• Molecular Weight: 1052.05 g/mol
• Exact Mass: 1050.41
• IUPAC Name: [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]piperidine-4-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CCC(C(=O)OCC(NC(=O)c4cc(-c5cc(NC(C)C)ncc5Cl)c[nH]4)c4cccc(Cl)c4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C54H61Cl2FN10O7/c1-6-58-52(71)50-64-63-49(41-23-39(30(2)3)46(68)25-47(41)69)67(50)38-11-10-35(43(57)22-38)28-65-16-12-32(13-17-65)53(72)66-18-14-33(15-19-66)54(73)74-29-45(34-8-7-9-37(55)20-34)62-51(70)44-21-36(26-59-44)40-24-48(61-31(4)5)60-27-42(40)56/h7-11,20-27,30-33,45,59,68-69H,6,12-19,28-29H2,1-5H3,(H,58,71)(H,60,61)(H,62,70)
• InChIKey: QBUGEYPDOIYEQN-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 219.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1052.05
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate (CID 137375321) is [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]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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCC(C(=O)N3CCC(C(=O)OCC(NC(=O)c4cc(-c5cc(NC(C)C)ncc5Cl)c[nH]4)c4cccc(Cl)c4)CC3)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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?

The InChIKey is QBUGEYPDOIYEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61Cl2FN10O7/c1-6-58-52(71)50-64-63-49(41-23-39(30(2)3)46(68)25-47(41)69)67(50)38-11-10-35(43(57)22-38)28-65-16-12-32(13-17-65)53(72)66-18-14-33(15-19-66)54(73)74-29-45(34-8-7-9-37(55)20-34)62-51(70)44-21-36(26-59-44)40-24-48(61-31(4)5)60-27-42(40)56/h7-11,20-27,30-33,45,59,68-69H,6,12-19,28-29H2,1-5H3,(H,58,71)(H,60,61)(H,62,70).

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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?

[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]piperidine-4-carboxylate has a molecular weight of 1052.05 g/mol, XLogP of 9.04, 17 rotatable bonds, 6 hydrogen bond donors, and 13 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-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 137375321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).