N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

C25H23F4N5O5 — CID 89156430

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C2=NOC(c3ccc(=O)[nH]c3C)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22FN5O3.C2HF3O2/c1-12-8-15(4-6-17(12)24)11-25-23(31)20-9-18(27-14(3)28-20)19-10-21(32-29-19)16-5-7-22(30)26-13(16)2;3-2(4,5)1(6)7/h4-9,21H,10-11H2,1-3H3,(H,25,31)(H,26,30);(H,6,7)
InChIKeyGIPQAMRQBPHHGA-UHFFFAOYSA-N
MW549.48 g/mol
LogP3.66
Rot. Bonds5

About N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 89156430) has the molecular formula C25H23F4N5O5 and a molecular weight of 549.48 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID89156430
Molecular FormulaC25H23F4N5O5
Molecular Weight549.48 g/mol
Exact Mass549.16
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C2=NOC(c3ccc(=O)[nH]c3C)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22FN5O3.C2HF3O2/c1-12-8-15(4-6-17(12)24)11-25-23(31)20-9-18(27-14(3)28-20)19-10-21(32-29-19)16-5-7-22(30)26-13(16)2;3-2(4,5)1(6)7/h4-9,21H,10-11H2,1-3H3,(H,25,31)(H,26,30);(H,6,7)
InChIKeyGIPQAMRQBPHHGA-UHFFFAOYSA-N
XLogP3.66
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 89156430) is N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C2=NOC(c3ccc(=O)[nH]c3C)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GIPQAMRQBPHHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3.C2HF3O2/c1-12-8-15(4-6-17(12)24)11-25-23(31)20-9-18(27-14(3)28-20)19-10-21(32-29-19)16-5-7-22(30)26-13(16)2;3-2(4,5)1(6)7/h4-9,21H,10-11H2,1-3H3,(H,25,31)(H,26,30);(H,6,7).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[5-(2-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89156430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).