4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C48H54FN11O5 — CID 137060388

About 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 137060388) has the molecular formula C48H54FN11O5 and a molecular weight of 884.03 g/mol. Its IUPAC name is 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 137060388
• Molecular Formula: C48H54FN11O5
• Molecular Weight: 884.03 g/mol
• Exact Mass: 883.43
• IUPAC Name: 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]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@@H](C)C(=O)Nc2nc3ccc(-c4[nH]c(C(C)(C)C)nc4-c4ccc(F)cc4)nc3n2CC(C)(C)C)cc1
• InChI: InChI=1S/C48H54FN11O5/c1-11-50-44(65)41-58-57-39(32-22-31(25(2)3)35(61)23-36(32)62)60(41)30-18-14-28(15-19-30)43(64)51-26(4)42(63)56-46-53-34-21-20-33(52-40(34)59(46)24-47(5,6)7)38-37(27-12-16-29(49)17-13-27)54-45(55-38)48(8,9)10/h12-23,25-26,61-62H,11,24H2,1-10H3,(H,50,65)(H,51,64)(H,54,55)(H,53,56,63)/t26-/m0/s1
• InChIKey: IPIFTYVXYQVQHD-SANMLTNESA-N
• XLogP: 8.26
• TPSA: 217.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	884.03
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 137060388) is 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]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-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]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@@H](C)C(=O)Nc2nc3ccc(-c4[nH]c(C(C)(C)C)nc4-c4ccc(F)cc4)nc3n2CC(C)(C)C)cc1.

What is the InChIKey of 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is IPIFTYVXYQVQHD-SANMLTNESA-N. The full InChI is InChI=1S/C48H54FN11O5/c1-11-50-44(65)41-58-57-39(32-22-31(25(2)3)35(61)23-36(32)62)60(41)30-18-14-28(15-19-30)43(64)51-26(4)42(63)56-46-53-34-21-20-33(52-40(34)59(46)24-47(5,6)7)38-37(27-12-16-29(49)17-13-27)54-45(55-38)48(8,9)10/h12-23,25-26,61-62H,11,24H2,1-10H3,(H,50,65)(H,51,64)(H,54,55)(H,53,56,63)/t26-/m0/s1.

What are the key properties of 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 884.03 g/mol, XLogP of 8.26, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-1-[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137060388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).