4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one

C23H24F2N4O3 — CID 99815932

IUPAC4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCO[C@@H]1C[C@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)CCCOc2ccc(F)cc2F)C1
InChIInChI=1S/C23H24F2N4O3/c1-31-17-11-20(23-27-13-19(28-23)15-4-2-8-26-12-15)29(14-17)22(30)5-3-9-32-21-7-6-16(24)10-18(21)25/h2,4,6-8,10,12-13,17,20H,3,5,9,11,14H2,1H3,(H,27,28)/t17-,20-/m1/s1
InChIKeyUJWSFBBTPCUMGX-YLJYHZDGSA-N
MW442.47 g/mol
LogP3.90
Rot. Bonds8

About 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one

4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 99815932) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID99815932
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCO[C@@H]1C[C@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)CCCOc2ccc(F)cc2F)C1
InChIInChI=1S/C23H24F2N4O3/c1-31-17-11-20(23-27-13-19(28-23)15-4-2-8-26-12-15)29(14-17)22(30)5-3-9-32-21-7-6-16(24)10-18(21)25/h2,4,6-8,10,12-13,17,20H,3,5,9,11,14H2,1H3,(H,27,28)/t17-,20-/m1/s1
InChIKeyUJWSFBBTPCUMGX-YLJYHZDGSA-N
XLogP3.90
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one (CID 99815932) is 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one is CO[C@@H]1C[C@H](c2ncc(-c3cccnc3)[nH]2)N(C(=O)CCCOc2ccc(F)cc2F)C1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is UJWSFBBTPCUMGX-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-31-17-11-20(23-27-13-19(28-23)15-4-2-8-26-12-15)29(14-17)22(30)5-3-9-32-21-7-6-16(24)10-18(21)25/h2,4,6-8,10,12-13,17,20H,3,5,9,11,14H2,1H3,(H,27,28)/t17-,20-/m1/s1.
What are the key properties of 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 442.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-1-[(2R,4R)-4-methoxy-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 99815932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).