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

C26H22ClFN4O3 — CID 160656312

IUPAC3-[3-chloro-4-(3-fluoro-5-methylphenoxy)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(Oc4cc(C)cc(F)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H22ClFN4O3/c1-3-25(33)30-9-7-19(15-30)32-22-6-8-29-14-23(22)31(26(32)34)18-4-5-24(21(27)13-18)35-20-11-16(2)10-17(28)12-20/h3-6,8,10-14,19H,1,7,9,15H2,2H3/t19-/m1/s1
InChIKeyNHTXIMHWWXKMAK-LJQANCHMSA-N
MW492.94 g/mol
LogP5.04
Rot. Bonds5

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

3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 160656312) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID160656312
Molecular FormulaC26H22ClFN4O3
Molecular Weight492.94 g/mol
Exact Mass492.14
IUPAC Name3-[3-chloro-4-(3-fluoro-5-methylphenoxy)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(Oc4cc(C)cc(F)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H22ClFN4O3/c1-3-25(33)30-9-7-19(15-30)32-22-6-8-29-14-23(22)31(26(32)34)18-4-5-24(21(27)13-18)35-20-11-16(2)10-17(28)12-20/h3-6,8,10-14,19H,1,7,9,15H2,2H3/t19-/m1/s1
InChIKeyNHTXIMHWWXKMAK-LJQANCHMSA-N
XLogP5.04
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.94
LogP ≤ 55.04
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-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 160656312) is 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)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-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)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(Oc4cc(C)cc(F)c4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is NHTXIMHWWXKMAK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c1-3-25(33)30-9-7-19(15-30)32-22-6-8-29-14-23(22)31(26(32)34)18-4-5-24(21(27)13-18)35-20-11-16(2)10-17(28)12-20/h3-6,8,10-14,19H,1,7,9,15H2,2H3/t19-/m1/s1.
What are the key properties of 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-(3-fluoro-5-methylphenoxy)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 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 160656312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).