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

C25H20ClFN4O3 — CID 129052263

IUPAC3-[4-(2-chloro-3-fluorophenoxy)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(Oc4cccc(F)c4Cl)cc3)c3cnccc32)C1
InChIInChI=1S/C25H20ClFN4O3/c1-2-23(32)29-13-11-17(15-29)31-20-10-12-28-14-21(20)30(25(31)33)16-6-8-18(9-7-16)34-22-5-3-4-19(27)24(22)26/h2-10,12,14,17H,1,11,13,15H2/t17-/m1/s1
InChIKeyNNJUAJKDRBFVRD-QGZVFWFLSA-N
MW478.91 g/mol
LogP4.73
Rot. Bonds5

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

3-[4-(2-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129052263) has the molecular formula C25H20ClFN4O3 and a molecular weight of 478.91 g/mol. Its IUPAC name is 3-[4-(2-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(2-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129052263
Molecular FormulaC25H20ClFN4O3
Molecular Weight478.91 g/mol
Exact Mass478.12
IUPAC Name3-[4-(2-chloro-3-fluorophenoxy)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(Oc4cccc(F)c4Cl)cc3)c3cnccc32)C1
InChIInChI=1S/C25H20ClFN4O3/c1-2-23(32)29-13-11-17(15-29)31-20-10-12-28-14-21(20)30(25(31)33)16-6-8-18(9-7-16)34-22-5-3-4-19(27)24(22)26/h2-10,12,14,17H,1,11,13,15H2/t17-/m1/s1
InChIKeyNNJUAJKDRBFVRD-QGZVFWFLSA-N
XLogP4.73
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.73
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-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(2-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129052263) is 3-[4-(2-chloro-3-fluorophenoxy)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-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(2-chloro-3-fluorophenoxy)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(Oc4cccc(F)c4Cl)cc3)c3cnccc32)C1.
What is the InChIKey of 3-[4-(2-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is NNJUAJKDRBFVRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H20ClFN4O3/c1-2-23(32)29-13-11-17(15-29)31-20-10-12-28-14-21(20)30(25(31)33)16-6-8-18(9-7-16)34-22-5-3-4-19(27)24(22)26/h2-10,12,14,17H,1,11,13,15H2/t17-/m1/s1.
What are the key properties of 3-[4-(2-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[4-(2-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 478.91 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129052263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).