3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

C22H18Cl2F2N4O3 — CID 175560496

IUPAC3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ncc(F)cc2F)c(Cl)c(=O)n1-c1cc(C(=O)/C=C/N(C)C)ncc1Cl
InChIInChI=1S/C22H18Cl2F2N4O3/c1-12-6-20(33-11-17-15(26)7-13(25)9-27-17)21(24)22(32)30(12)18-8-16(28-10-14(18)23)19(31)4-5-29(2)3/h4-10H,11H2,1-3H3/b5-4+
InChIKeyCBSRYTZOCHSVFA-SNAWJCMRSA-N
MW495.31 g/mol
LogP4.36
Rot. Bonds7

About 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (PubChem CID 175560496) has the molecular formula C22H18Cl2F2N4O3 and a molecular weight of 495.31 g/mol. Its IUPAC name is 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
PubChem CID175560496
Molecular FormulaC22H18Cl2F2N4O3
Molecular Weight495.31 g/mol
Exact Mass494.07
IUPAC Name3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ncc(F)cc2F)c(Cl)c(=O)n1-c1cc(C(=O)/C=C/N(C)C)ncc1Cl
InChIInChI=1S/C22H18Cl2F2N4O3/c1-12-6-20(33-11-17-15(26)7-13(25)9-27-17)21(24)22(32)30(12)18-8-16(28-10-14(18)23)19(31)4-5-29(2)3/h4-10H,11H2,1-3H3/b5-4+
InChIKeyCBSRYTZOCHSVFA-SNAWJCMRSA-N
XLogP4.36
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (CID 175560496) is 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is Cc1cc(OCc2ncc(F)cc2F)c(Cl)c(=O)n1-c1cc(C(=O)/C=C/N(C)C)ncc1Cl.
What is the InChIKey of 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is CBSRYTZOCHSVFA-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H18Cl2F2N4O3/c1-12-6-20(33-11-17-15(26)7-13(25)9-27-17)21(24)22(32)30(12)18-8-16(28-10-14(18)23)19(31)4-5-29(2)3/h4-10H,11H2,1-3H3/b5-4+.
What are the key properties of 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 495.31 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[5-chloro-2-[(E)-3-(dimethylamino)prop-2-enoyl]-4-pyridinyl]-4-[(3,5-difluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 175560496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).