3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C26H23FN4O3 — CID 129031831

IUPAC3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccccc4F)cc3)c3cnccc32)C1
InChIInChI=1S/C26H23FN4O3/c1-2-25(32)29-14-12-20(16-29)31-23-11-13-28-15-24(23)30(26(31)33)19-7-9-21(10-8-19)34-17-18-5-3-4-6-22(18)27/h2-11,13,15,20H,1,12,14,16-17H2/t20-/m1/s1
InChIKeyAOFXPFFVWPALPY-HXUWFJFHSA-N
MW458.49 g/mol
LogP3.86
Rot. Bonds6

About 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129031831) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129031831
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccccc4F)cc3)c3cnccc32)C1
InChIInChI=1S/C26H23FN4O3/c1-2-25(32)29-14-12-20(16-29)31-23-11-13-28-15-24(23)30(26(31)33)19-7-9-21(10-8-19)34-17-18-5-3-4-6-22(18)27/h2-11,13,15,20H,1,12,14,16-17H2/t20-/m1/s1
InChIKeyAOFXPFFVWPALPY-HXUWFJFHSA-N
XLogP3.86
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129031831) is 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccccc4F)cc3)c3cnccc32)C1.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is AOFXPFFVWPALPY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-2-25(32)29-14-12-20(16-29)31-23-11-13-28-15-24(23)30(26(31)33)19-7-9-21(10-8-19)34-17-18-5-3-4-6-22(18)27/h2-11,13,15,20H,1,12,14,16-17H2/t20-/m1/s1.
What are the key properties of 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 458.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).