3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

C27H25FN4O3 — CID 129031924

IUPAC3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(F)c4C)cc3)c3cnccc32)C1
InChIInChI=1S/C27H25FN4O3/c1-3-26(33)30-15-5-6-20(17-30)32-23-13-14-29-16-24(23)31(27(32)34)19-9-11-21(12-10-19)35-25-8-4-7-22(28)18(25)2/h3-4,7-14,16,20H,1,5-6,15,17H2,2H3/t20-/m1/s1
InChIKeyKYEJWICWZGNFBH-HXUWFJFHSA-N
MW472.52 g/mol
LogP4.78
Rot. Bonds5

About 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129031924) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129031924
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(F)c4C)cc3)c3cnccc32)C1
InChIInChI=1S/C27H25FN4O3/c1-3-26(33)30-15-5-6-20(17-30)32-23-13-14-29-16-24(23)31(27(32)34)19-9-11-21(12-10-19)35-25-8-4-7-22(28)18(25)2/h3-4,7-14,16,20H,1,5-6,15,17H2,2H3/t20-/m1/s1
InChIKeyKYEJWICWZGNFBH-HXUWFJFHSA-N
XLogP4.78
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.78
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-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129031924) is 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(F)c4C)cc3)c3cnccc32)C1.
What is the InChIKey of 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is KYEJWICWZGNFBH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-3-26(33)30-15-5-6-20(17-30)32-23-13-14-29-16-24(23)31(27(32)34)19-9-11-21(12-10-19)35-25-8-4-7-22(28)18(25)2/h3-4,7-14,16,20H,1,5-6,15,17H2,2H3/t20-/m1/s1.
What are the key properties of 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 472.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-2-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).