N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C23H18F4N6O — CID 175427773

IUPACN-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cnn(C)c2)n1)c1ccnc(F)c1
InChIInChI=1S/C23H18F4N6O/c1-13(15-7-8-28-20(24)9-15)30-22(34)19-10-18(14-3-5-17(6-4-14)23(25,26)27)31-21(32-19)16-11-29-33(2)12-16/h3-13H,1-2H3,(H,30,34)
InChIKeyVJEXDFKGUXGLBU-UHFFFAOYSA-N
MW470.43 g/mol
LogP4.59
Rot. Bonds5

About N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 175427773) has the molecular formula C23H18F4N6O and a molecular weight of 470.43 g/mol. Its IUPAC name is N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID175427773
Molecular FormulaC23H18F4N6O
Molecular Weight470.43 g/mol
Exact Mass470.15
IUPAC NameN-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cnn(C)c2)n1)c1ccnc(F)c1
InChIInChI=1S/C23H18F4N6O/c1-13(15-7-8-28-20(24)9-15)30-22(34)19-10-18(14-3-5-17(6-4-14)23(25,26)27)31-21(32-19)16-11-29-33(2)12-16/h3-13H,1-2H3,(H,30,34)
InChIKeyVJEXDFKGUXGLBU-UHFFFAOYSA-N
XLogP4.59
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 175427739
N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
CID 165389673
6-(4-chlorophenyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
CID 175427756
6-(4-chlorophenyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-pyridin-4-ylpyrimidine-4-carboxamide
CID 175427759
6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
CID 165389665
6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide
CID 175427748
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634429
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597449
6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 165389701
N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 151730800
N-[1-(3,4-difluorophenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 18112634
(3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one
CID 158621720

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 175427773) is N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cnn(C)c2)n1)c1ccnc(F)c1.
What is the InChIKey of N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is VJEXDFKGUXGLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O/c1-13(15-7-8-28-20(24)9-15)30-22(34)19-10-18(14-3-5-17(6-4-14)23(25,26)27)31-21(32-19)16-11-29-33(2)12-16/h3-13H,1-2H3,(H,30,34).
What are the key properties of N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 470.43 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 175427773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).