5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine

C22H16F6N6O — CID 141288901

IUPAC5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine
SMILESCCOc1cc(-c2cc(C(F)(F)F)nc(-c3cc(-c4ccc(N)nc4)n[nH]3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H16F6N6O/c1-2-35-17-7-11(3-5-13(17)21(23,24)25)14-9-18(22(26,27)28)32-20(31-14)16-8-15(33-34-16)12-4-6-19(29)30-10-12/h3-10H,2H2,1H3,(H2,29,30)(H,33,34)
InChIKeyQMLMKJVWELMPSQ-UHFFFAOYSA-N
MW494.40 g/mol
LogP5.61
Rot. Bonds5

About 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine

5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine (PubChem CID 141288901) has the molecular formula C22H16F6N6O and a molecular weight of 494.40 g/mol. Its IUPAC name is 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine
PubChem CID141288901
Molecular FormulaC22H16F6N6O
Molecular Weight494.40 g/mol
Exact Mass494.13
IUPAC Name5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine
SMILESCCOc1cc(-c2cc(C(F)(F)F)nc(-c3cc(-c4ccc(N)nc4)n[nH]3)n2)ccc1C(F)(F)F
InChIInChI=1S/C22H16F6N6O/c1-2-35-17-7-11(3-5-13(17)21(23,24)25)14-9-18(22(26,27)28)32-20(31-14)16-8-15(33-34-16)12-4-6-19(29)30-10-12/h3-10H,2H2,1H3,(H2,29,30)(H,33,34)
InChIKeyQMLMKJVWELMPSQ-UHFFFAOYSA-N
XLogP5.61
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Mak-683
CID 121412508
4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-1H-pyrazolo[4,3-c]pyridine
CID 74223726
3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
Pyrazolo[1,5-b]pyridazine deriv. 40
CID 6539382
Pyrazolo[1,5-b]pyridazine deriv. 41
CID 6539383
N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 137551961
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
CID 46226155
CID 46226155
4-[fluoro(pyridin-4-yl)methyl]-6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinoline
CID 57403377
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
3-(3-(benzyloxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905264

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine (CID 141288901) is 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine is CCOc1cc(-c2cc(C(F)(F)F)nc(-c3cc(-c4ccc(N)nc4)n[nH]3)n2)ccc1C(F)(F)F.
What is the InChIKey of 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine?
The InChIKey is QMLMKJVWELMPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6O/c1-2-35-17-7-11(3-5-13(17)21(23,24)25)14-9-18(22(26,27)28)32-20(31-14)16-8-15(33-34-16)12-4-6-19(29)30-10-12/h3-10H,2H2,1H3,(H2,29,30)(H,33,34).
What are the key properties of 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine?
5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine has a molecular weight of 494.40 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[3-ethoxy-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 141288901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).