3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one

C25H22ClFN4O3 — CID 145296065

IUPAC3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c3c(n(-c4ccc(Oc5cccc(Cl)c5F)cc4)c2=O)=CNCC=3)C1
InChIInChI=1S/C25H22ClFN4O3/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(26)24(22)27/h2-10,14,17,28H,1,11-13,15H2/t17-/m1/s1
InChIKeyVCHWHVPUZCLKPP-QGZVFWFLSA-N
MW480.93 g/mol
LogP2.30
Rot. Bonds5

About 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one

3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one (PubChem CID 145296065) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one
PubChem CID145296065
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c3c(n(-c4ccc(Oc5cccc(Cl)c5F)cc4)c2=O)=CNCC=3)C1
InChIInChI=1S/C25H22ClFN4O3/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(26)24(22)27/h2-10,14,17,28H,1,11-13,15H2/t17-/m1/s1
InChIKeyVCHWHVPUZCLKPP-QGZVFWFLSA-N
XLogP2.30
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 52.30
H-Bond Donors ≤ 51
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-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one (CID 145296065) is 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c3c(n(-c4ccc(Oc5cccc(Cl)c5F)cc4)c2=O)=CNCC=3)C1.
What is the InChIKey of 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is VCHWHVPUZCLKPP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/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(26)24(22)27/h2-10,14,17,28H,1,11-13,15H2/t17-/m1/s1.
What are the key properties of 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one?
3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 480.93 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-5,6-dihydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 145296065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).