2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide

C24H18F4N6O — CID 176533329

IUPAC2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCN1C=C=CC(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C(F)(F)F)nc4)c(F)c3)cn2)=C1
InChIInChI=1S/C24H18F4N6O/c1-34-8-2-3-19(14-34)33-23-30-11-17(12-31-23)15-4-5-16(20(25)9-15)10-22(35)32-18-6-7-21(29-13-18)24(26,27)28/h3-9,11-14H,10H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyLTWOHQBMUUOJPK-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.75
Rot. Bonds6

About 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide

2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 176533329) has the molecular formula C24H18F4N6O and a molecular weight of 482.44 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID176533329
Molecular FormulaC24H18F4N6O
Molecular Weight482.44 g/mol
Exact Mass482.15
IUPAC Name2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCN1C=C=CC(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C(F)(F)F)nc4)c(F)c3)cn2)=C1
InChIInChI=1S/C24H18F4N6O/c1-34-8-2-3-19(14-34)33-23-30-11-17(12-31-23)15-4-5-16(20(25)9-15)10-22(35)32-18-6-7-21(29-13-18)24(26,27)28/h3-9,11-14H,10H2,1H3,(H,32,35)(H,30,31,33)
InChIKeyLTWOHQBMUUOJPK-UHFFFAOYSA-N
XLogP4.75
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 176533329) is 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide is CN1C=C=CC(Nc2ncc(-c3ccc(CC(=O)Nc4ccc(C(F)(F)F)nc4)c(F)c3)cn2)=C1.
What is the InChIKey of 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is LTWOHQBMUUOJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O/c1-34-8-2-3-19(14-34)33-23-30-11-17(12-31-23)15-4-5-16(20(25)9-15)10-22(35)32-18-6-7-21(29-13-18)24(26,27)28/h3-9,11-14H,10H2,1H3,(H,32,35)(H,30,31,33).
What are the key properties of 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 482.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(1-methyl-3-pyridinyl)amino]pyrimidin-5-yl]phenyl]-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 176533329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).