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

C26H22ClFN4O3 — CID 129052769

IUPAC3-[3-chloro-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)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H22ClFN4O3/c1-2-25(33)30-12-10-19(15-30)32-22-9-11-29-14-23(22)31(26(32)34)18-7-8-24(20(27)13-18)35-16-17-5-3-4-6-21(17)28/h2-9,11,13-14,19H,1,10,12,15-16H2/t19-/m1/s1
InChIKeyUHMFBHSXOCRCIF-LJQANCHMSA-N
MW492.94 g/mol
LogP4.52
Rot. Bonds6

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

3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129052769) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129052769
Molecular FormulaC26H22ClFN4O3
Molecular Weight492.94 g/mol
Exact Mass492.14
IUPAC Name3-[3-chloro-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)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H22ClFN4O3/c1-2-25(33)30-12-10-19(15-30)32-22-9-11-29-14-23(22)31(26(32)34)18-7-8-24(20(27)13-18)35-16-17-5-3-4-6-21(17)28/h2-9,11,13-14,19H,1,10,12,15-16H2/t19-/m1/s1
InChIKeyUHMFBHSXOCRCIF-LJQANCHMSA-N
XLogP4.52
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.52
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-[3-chloro-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-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129052769) is 3-[3-chloro-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-[3-chloro-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-[3-chloro-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)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is UHMFBHSXOCRCIF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c1-2-25(33)30-12-10-19(15-30)32-22-9-11-29-14-23(22)31(26(32)34)18-7-8-24(20(27)13-18)35-16-17-5-3-4-6-21(17)28/h2-9,11,13-14,19H,1,10,12,15-16H2/t19-/m1/s1.
What are the key properties of 3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-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 492.94 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-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 129052769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).