3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one

C24H21ClF2N2O — CID 46846636

IUPAC3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(C#CCN(C)Cc3ccc(F)cc3F)cc2)c(=O)c1Cl
InChIInChI=1S/C24H21ClF2N2O/c1-15-22(24(30)23(25)16(2)28-15)18-8-6-17(7-9-18)5-4-12-29(3)14-19-10-11-20(26)13-21(19)27/h6-11,13H,12,14H2,1-3H3,(H,28,30)
InChIKeyDUMDXCOQDYKVPT-UHFFFAOYSA-N
MW426.89 g/mol
LogP5.07
Rot. Bonds4

About 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one

3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 46846636) has the molecular formula C24H21ClF2N2O and a molecular weight of 426.89 g/mol. Its IUPAC name is 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
PubChem CID46846636
Molecular FormulaC24H21ClF2N2O
Molecular Weight426.89 g/mol
Exact Mass426.13
IUPAC Name3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(C#CCN(C)Cc3ccc(F)cc3F)cc2)c(=O)c1Cl
InChIInChI=1S/C24H21ClF2N2O/c1-15-22(24(30)23(25)16(2)28-15)18-8-6-17(7-9-18)5-4-12-29(3)14-19-10-11-20(26)13-21(19)27/h6-11,13H,12,14H2,1-3H3,(H,28,30)
InChIKeyDUMDXCOQDYKVPT-UHFFFAOYSA-N
XLogP5.07
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one (CID 46846636) is 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(C#CCN(C)Cc3ccc(F)cc3F)cc2)c(=O)c1Cl.
What is the InChIKey of 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is DUMDXCOQDYKVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O/c1-15-22(24(30)23(25)16(2)28-15)18-8-6-17(7-9-18)5-4-12-29(3)14-19-10-11-20(26)13-21(19)27/h6-11,13H,12,14H2,1-3H3,(H,28,30).
What are the key properties of 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one?
3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 426.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[3-[(2,4-difluorophenyl)methyl-methylamino]prop-1-ynyl]phenyl]-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 46846636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).