[(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone

C38H34N8O3 — CID 58079250

IUPAC[(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccccn5)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C38H34N8O3/c47-37(29-10-1-3-18-39-29)45-20-6-12-33(45)35-41-23-31(43-35)25-14-16-27(17-15-25)49-28-9-5-8-26(22-28)32-24-42-36(44-32)34-13-7-21-46(34)38(48)30-11-2-4-19-40-30/h1-5,8-11,14-19,22-24,33-34H,6-7,12-13,20-21H2,(H,41,43)(H,42,44)/t33-,34-/m0/s1
InChIKeyXIFZAFVYQHHRJE-HEVIKAOCSA-N
MW650.74 g/mol
LogP7.00
Rot. Bonds8

About [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone

[(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 58079250) has the molecular formula C38H34N8O3 and a molecular weight of 650.74 g/mol. Its IUPAC name is [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
PubChem CID58079250
Molecular FormulaC38H34N8O3
Molecular Weight650.74 g/mol
Exact Mass650.28
IUPAC Name[(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccccn5)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C38H34N8O3/c47-37(29-10-1-3-18-39-29)45-20-6-12-33(45)35-41-23-31(43-35)25-14-16-27(17-15-25)49-28-9-5-8-26(22-28)32-24-42-36(44-32)34-13-7-21-46(34)38(48)30-11-2-4-19-40-30/h1-5,8-11,14-19,22-24,33-34H,6-7,12-13,20-21H2,(H,41,43)(H,42,44)/t33-,34-/m0/s1
InChIKeyXIFZAFVYQHHRJE-HEVIKAOCSA-N
XLogP7.00
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone (CID 58079250) is [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)c5ccccn5)[nH]4)c3)cc2)[nH]1.
What is the InChIKey of [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is XIFZAFVYQHHRJE-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H34N8O3/c47-37(29-10-1-3-18-39-29)45-20-6-12-33(45)35-41-23-31(43-35)25-14-16-27(17-15-25)49-28-9-5-8-26(22-28)32-24-42-36(44-32)34-13-7-21-46(34)38(48)30-11-2-4-19-40-30/h1-5,8-11,14-19,22-24,33-34H,6-7,12-13,20-21H2,(H,41,43)(H,42,44)/t33-,34-/m0/s1.
What are the key properties of [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone?
[(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 650.74 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[4-[3-[2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 58079250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).