6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide

C23H16ClF2N5O — CID 175427748

IUPAC6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(F)c2)n1)c1ccnc(F)c1
InChIInChI=1S/C23H16ClF2N5O/c1-13(15-6-8-27-20(25)10-15)29-23(32)19-12-18(14-2-4-17(24)5-3-14)30-22(31-19)16-7-9-28-21(26)11-16/h2-13H,1H3,(H,29,32)
InChIKeyKDUSILBZUCYFSP-UHFFFAOYSA-N
MW451.86 g/mol
LogP5.02
Rot. Bonds5

About 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide

6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 175427748) has the molecular formula C23H16ClF2N5O and a molecular weight of 451.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide
PubChem CID175427748
Molecular FormulaC23H16ClF2N5O
Molecular Weight451.86 g/mol
Exact Mass451.10
IUPAC Name6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(F)c2)n1)c1ccnc(F)c1
InChIInChI=1S/C23H16ClF2N5O/c1-13(15-6-8-27-20(25)10-15)29-23(32)19-12-18(14-2-4-17(24)5-3-14)30-22(31-19)16-7-9-28-21(26)11-16/h2-13H,1H3,(H,29,32)
InChIKeyKDUSILBZUCYFSP-UHFFFAOYSA-N
XLogP5.02
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.86
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-pyridin-4-ylpyrimidine-4-carboxamide
CID 175427759
6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 165389701
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 175427773
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 175427739
6-(4-chlorophenyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
CID 175427756
N-[1-(4-chlorophenyl)ethyl]-2-fluoropyridine-4-carboxamide
CID 61293078
6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
CID 165389665
2-(4-chlorophenyl)-6-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)pyrimidine-4-carboxamide
CID 138634130
6-(4-chlorophenyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
CID 142597564
4-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 46828541
4-chloro-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 47161139
2-chloro-6-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
CID 138634227

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide (CID 175427748) is 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccnc(F)c2)n1)c1ccnc(F)c1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is KDUSILBZUCYFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5O/c1-13(15-6-8-27-20(25)10-15)29-23(32)19-12-18(14-2-4-17(24)5-3-14)30-22(31-19)16-7-9-28-21(26)11-16/h2-13H,1H3,(H,29,32).
What are the key properties of 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide?
6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 451.86 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 175427748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).