2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C56H58N8O2 — CID 155715835

About 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 155715835) has the molecular formula C56H58N8O2 and a molecular weight of 875.13 g/mol. Its IUPAC name is 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 155715835
• Molecular Formula: C56H58N8O2
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.47
• IUPAC Name: 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC1(C)CCc2c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccncc5)[nH]4)cc3)c3c(c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccncc6)[nH]5)cc4)c21)CCC3(C)C
• InChI: InChI=1S/C56H58N8O2/c1-55(2)23-17-41-50(40-15-11-38(12-16-40)44-34-60-54(62-44)46-8-6-30-64(46)48(66)32-36-21-27-58-28-22-36)52-42(18-24-56(52,3)4)49(51(41)55)39-13-9-37(10-14-39)43-33-59-53(61-43)45-7-5-29-63(45)47(65)31-35-19-25-57-26-20-35/h9-16,19-22,25-28,33-34,45-46H,5-8,17-18,23-24,29-32H2,1-4H3,(H,59,61)(H,60,62)/t45-,46-/m0/s1
• InChIKey: PYCUZQSWOJQCHP-ZYBCLOSLSA-N
• XLogP: 10.85
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 155715835) is 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CC1(C)CCc2c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccncc5)[nH]4)cc3)c3c(c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccncc6)[nH]5)cc4)c21)CCC3(C)C.

What is the InChIKey of 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is PYCUZQSWOJQCHP-ZYBCLOSLSA-N. The full InChI is InChI=1S/C56H58N8O2/c1-55(2)23-17-41-50(40-15-11-38(12-16-40)44-34-60-54(62-44)46-8-6-30-64(46)48(66)32-36-21-27-58-28-22-36)52-42(18-24-56(52,3)4)49(51(41)55)39-13-9-37(10-14-39)43-33-59-53(61-43)45-7-5-29-63(45)47(65)31-35-19-25-57-26-20-35/h9-16,19-22,25-28,33-34,45-46H,5-8,17-18,23-24,29-32H2,1-4H3,(H,59,61)(H,60,62)/t45-,46-/m0/s1.

What are the key properties of 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 875.13 g/mol, XLogP of 10.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-4-yl-1-[(2S)-2-[5-[4-[3,3,7,7-tetramethyl-8-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155715835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).