N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C25H19F3N6O2 — CID 176572506

IUPACN-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(-c2nccc(-c3cc(NC(=O)c4ccc(C(F)(F)F)nc4)ccc3C)n2)ccn1
InChIInChI=1S/C25H19F3N6O2/c1-14-3-5-18(33-24(36)17-4-6-21(31-13-17)25(26,27)28)12-19(14)20-8-10-30-23(34-20)16-7-9-29-22(11-16)32-15(2)35/h3-13H,1-2H3,(H,33,36)(H,29,32,35)
InChIKeyBJSDPJKJRRWBLK-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.14
Rot. Bonds5

About N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 176572506) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID176572506
Molecular FormulaC25H19F3N6O2
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC NameN-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(-c2nccc(-c3cc(NC(=O)c4ccc(C(F)(F)F)nc4)ccc3C)n2)ccn1
InChIInChI=1S/C25H19F3N6O2/c1-14-3-5-18(33-24(36)17-4-6-21(31-13-17)25(26,27)28)12-19(14)20-8-10-30-23(34-20)16-7-9-29-22(11-16)32-15(2)35/h3-13H,1-2H3,(H,33,36)(H,29,32,35)
InChIKeyBJSDPJKJRRWBLK-UHFFFAOYSA-N
XLogP5.14
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 168930367
N-[4-[3-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]-6-oxo-1H-pyridazin-5-yl]-2-pyridinyl]acetamide
CID 176565573
methyl N-[6-[5-[2-methyl-5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
CID 176572423
N-[4-[2-[2-methyl-5-(methylamino)phenyl]pyrimidin-4-yl]-2-pyridinyl]acetamide;2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 168930442
N-[3-[3-(2-acetamido-4-pyridinyl)-1,2-dimethyl-2H-pyridin-5-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169024674
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124
2,2,2-trichloroethyl N-[3-[2-[2-(methoxycarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]carbamate
CID 168928456
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
N-[3-[2-(2-amino-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930339
methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-methylpyrimidin-4-yl]-2-pyridinyl]carbamate
CID 168929736
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 131900628
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 38117199

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 176572506) is N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is CC(=O)Nc1cc(-c2nccc(-c3cc(NC(=O)c4ccc(C(F)(F)F)nc4)ccc3C)n2)ccn1.
What is the InChIKey of N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BJSDPJKJRRWBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2/c1-14-3-5-18(33-24(36)17-4-6-21(31-13-17)25(26,27)28)12-19(14)20-8-10-30-23(34-20)16-7-9-29-22(11-16)32-15(2)35/h3-13H,1-2H3,(H,33,36)(H,29,32,35).
What are the key properties of N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176572506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).