4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H14Cl2F3N5O — CID 122457288

IUPAC4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2ccc(C(F)(F)F)nc2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C21H14Cl2F3N5O/c1-11-17-18(23)15(20(32)29-14-5-3-13(22)4-6-14)9-28-19(17)31(30-11)10-12-2-7-16(27-8-12)21(24,25)26/h2-9H,10H2,1H3,(H,29,32)
InChIKeyCMYLKXWHGFOJIW-UHFFFAOYSA-N
MW480.28 g/mol
LogP5.76
Rot. Bonds4

About 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457288) has the molecular formula C21H14Cl2F3N5O and a molecular weight of 480.28 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457288
Molecular FormulaC21H14Cl2F3N5O
Molecular Weight480.28 g/mol
Exact Mass479.05
IUPAC Name4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2ccc(C(F)(F)F)nc2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C21H14Cl2F3N5O/c1-11-17-18(23)15(20(32)29-14-5-3-13(22)4-6-14)9-28-19(17)31(30-11)10-12-2-7-16(27-8-12)21(24,25)26/h2-9H,10H2,1H3,(H,29,32)
InChIKeyCMYLKXWHGFOJIW-UHFFFAOYSA-N
XLogP5.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457288) is 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2ccc(C(F)(F)F)nc2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is CMYLKXWHGFOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O/c1-11-17-18(23)15(20(32)29-14-5-3-13(22)4-6-14)9-28-19(17)31(30-11)10-12-2-7-16(27-8-12)21(24,25)26/h2-9H,10H2,1H3,(H,29,32).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 480.28 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).