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

C26H20ClF3N4O3 — CID 129031908

IUPAC3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]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(Oc4ccc(C(F)(F)F)cc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H20ClF3N4O3/c1-2-24(35)32-12-10-18(15-32)34-21-9-11-31-14-22(21)33(25(34)36)17-5-8-23(20(27)13-17)37-19-6-3-16(4-7-19)26(28,29)30/h2-9,11,13-14,18H,1,10,12,15H2/t18-/m1/s1
InChIKeyZULXZTFLDASHGE-GOSISDBHSA-N
MW528.92 g/mol
LogP5.61
Rot. Bonds5

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

3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129031908) has the molecular formula C26H20ClF3N4O3 and a molecular weight of 528.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129031908
Molecular FormulaC26H20ClF3N4O3
Molecular Weight528.92 g/mol
Exact Mass528.12
IUPAC Name3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]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(Oc4ccc(C(F)(F)F)cc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H20ClF3N4O3/c1-2-24(35)32-12-10-18(15-32)34-21-9-11-31-14-22(21)33(25(34)36)17-5-8-23(20(27)13-17)37-19-6-3-16(4-7-19)26(28,29)30/h2-9,11,13-14,18H,1,10,12,15H2/t18-/m1/s1
InChIKeyZULXZTFLDASHGE-GOSISDBHSA-N
XLogP5.61
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 55.61
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-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129031908) is 3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]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-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]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(Oc4ccc(C(F)(F)F)cc4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is ZULXZTFLDASHGE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H20ClF3N4O3/c1-2-24(35)32-12-10-18(15-32)34-21-9-11-31-14-22(21)33(25(34)36)17-5-8-23(20(27)13-17)37-19-6-3-16(4-7-19)26(28,29)30/h2-9,11,13-14,18H,1,10,12,15H2/t18-/m1/s1.
What are the key properties of 3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 528.92 g/mol, XLogP of 5.61, 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-[4-(trifluoromethyl)phenoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).