3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

C27H25FN4O4 — CID 129032071

IUPAC3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)c32)C1
InChIInChI=1S/C27H25FN4O4/c1-4-24(33)30-13-12-19(16-30)32-26-17(2)14-29-15-21(26)31(27(32)34)18-8-10-20(11-9-18)36-23-7-5-6-22(35-3)25(23)28/h4-11,14-15,19H,1,12-13,16H2,2-3H3
InChIKeyFCCGPSFWSNRITB-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.40
Rot. Bonds6

About 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129032071) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID129032071
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)c32)C1
InChIInChI=1S/C27H25FN4O4/c1-4-24(33)30-13-12-19(16-30)32-26-17(2)14-29-15-21(26)31(27(32)34)18-8-10-20(11-9-18)36-23-7-5-6-22(35-3)25(23)28/h4-11,14-15,19H,1,12-13,16H2,2-3H3
InChIKeyFCCGPSFWSNRITB-UHFFFAOYSA-N
XLogP4.40
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129032071) is 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)c32)C1.
What is the InChIKey of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is FCCGPSFWSNRITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-24(33)30-13-12-19(16-30)32-26-17(2)14-29-15-21(26)31(27(32)34)18-8-10-20(11-9-18)36-23-7-5-6-22(35-3)25(23)28/h4-11,14-15,19H,1,12-13,16H2,2-3H3.
What are the key properties of 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 488.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methyl-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).