2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine

C21H10ClF9N4O — CID 90344275

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine
SMILESNc1c2c(C(F)(F)F)cc(Oc3ccc(C(F)(F)F)cc3)nc2nn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H10ClF9N4O/c22-13-7-10(20(26,27)28)3-6-14(13)35-17(32)16-12(21(29,30)31)8-15(33-18(16)34-35)36-11-4-1-9(2-5-11)19(23,24)25/h1-8H,32H2
InChIKeyAOGSUCDKVMXSCT-UHFFFAOYSA-N
MW540.77 g/mol
LogP7.50
Rot. Bonds3

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine

2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 90344275) has the molecular formula C21H10ClF9N4O and a molecular weight of 540.77 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine
PubChem CID90344275
Molecular FormulaC21H10ClF9N4O
Molecular Weight540.77 g/mol
Exact Mass540.04
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine
SMILESNc1c2c(C(F)(F)F)cc(Oc3ccc(C(F)(F)F)cc3)nc2nn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H10ClF9N4O/c22-13-7-10(20(26,27)28)3-6-14(13)35-17(32)16-12(21(29,30)31)8-15(33-18(16)34-35)36-11-4-1-9(2-5-11)19(23,24)25/h1-8H,32H2
InChIKeyAOGSUCDKVMXSCT-UHFFFAOYSA-N
XLogP7.50
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-4-(trifluoromethyl)pyrazolo[4,3-c]pyridin-3-amine
CID 123368703
6-(4-chlorophenyl)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
CID 123998199
3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine
CID 25154238
5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005349
1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 102942871
[2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene
CID 123145755
2-chloro-4-methyl-6-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 62476947
3-amino-6-[4-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
CID 103469607
3-chloro-6-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
CID 29080706
2,4-dimethyl-6-[4-(trifluoromethyl)phenoxy]pyrimidine
CID 176691058
6-[4-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80862607
4-[2,4-dichloro-6-(trifluoromethyl)phenoxy]aniline
CID 71391087

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine (CID 90344275) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine is Nc1c2c(C(F)(F)F)cc(Oc3ccc(C(F)(F)F)cc3)nc2nn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is AOGSUCDKVMXSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF9N4O/c22-13-7-10(20(26,27)28)3-6-14(13)35-17(32)16-12(21(29,30)31)8-15(33-18(16)34-35)36-11-4-1-9(2-5-11)19(23,24)25/h1-8H,32H2.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine?
2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 540.77 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 90344275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).