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

C26H22F2N4O3 — CID 129031816

IUPAC3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(OCc4cc(F)ccc4F)cc3)c3cnccc32)C1
InChIInChI=1S/C26H22F2N4O3/c1-2-25(33)30-12-10-20(15-30)32-23-9-11-29-14-24(23)31(26(32)34)19-4-6-21(7-5-19)35-16-17-13-18(27)3-8-22(17)28/h2-9,11,13-14,20H,1,10,12,15-16H2
InChIKeyJDOUDKBBMSNXMO-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.00
Rot. Bonds6

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

3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129031816) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID129031816
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(OCc4cc(F)ccc4F)cc3)c3cnccc32)C1
InChIInChI=1S/C26H22F2N4O3/c1-2-25(33)30-12-10-20(15-30)32-23-9-11-29-14-24(23)31(26(32)34)19-4-6-21(7-5-19)35-16-17-13-18(27)3-8-22(17)28/h2-9,11,13-14,20H,1,10,12,15-16H2
InChIKeyJDOUDKBBMSNXMO-UHFFFAOYSA-N
XLogP4.00
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.00
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-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129031816) is 3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(OCc4cc(F)ccc4F)cc3)c3cnccc32)C1.
What is the InChIKey of 3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is JDOUDKBBMSNXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-2-25(33)30-12-10-20(15-30)32-23-9-11-29-14-24(23)31(26(32)34)19-4-6-21(7-5-19)35-16-17-13-18(27)3-8-22(17)28/h2-9,11,13-14,20H,1,10,12,15-16H2.
What are the key properties of 3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 476.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).