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

C26H21ClF2N4O3 — CID 129032161

IUPAC3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(OCc4cc(F)cc(F)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H21ClF2N4O3/c1-2-25(34)31-8-6-20(14-31)33-22-5-7-30-13-23(22)32(26(33)35)19-3-4-24(21(27)12-19)36-15-16-9-17(28)11-18(29)10-16/h2-5,7,9-13,20H,1,6,8,14-15H2
InChIKeyNEUWFDFMDXRHSY-UHFFFAOYSA-N
MW510.93 g/mol
LogP4.66
Rot. Bonds6

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

3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129032161) has the molecular formula C26H21ClF2N4O3 and a molecular weight of 510.93 g/mol. Its IUPAC name is 3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID129032161
Molecular FormulaC26H21ClF2N4O3
Molecular Weight510.93 g/mol
Exact Mass510.13
IUPAC Name3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(OCc4cc(F)cc(F)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H21ClF2N4O3/c1-2-25(34)31-8-6-20(14-31)33-22-5-7-30-13-23(22)32(26(33)35)19-3-4-24(21(27)12-19)36-15-16-9-17(28)11-18(29)10-16/h2-5,7,9-13,20H,1,6,8,14-15H2
InChIKeyNEUWFDFMDXRHSY-UHFFFAOYSA-N
XLogP4.66
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 54.66
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-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129032161) is 3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(OCc4cc(F)cc(F)c4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is NEUWFDFMDXRHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O3/c1-2-25(34)31-8-6-20(14-31)33-22-5-7-30-13-23(22)32(26(33)35)19-3-4-24(21(27)12-19)36-15-16-9-17(28)11-18(29)10-16/h2-5,7,9-13,20H,1,6,8,14-15H2.
What are the key properties of 3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 510.93 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).