4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C20H14ClF3N6O — CID 122457247

IUPAC4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2cnccn2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C20H14ClF3N6O/c1-11-16-17(21)15(19(31)28-13-4-2-12(3-5-13)20(22,23)24)9-27-18(16)30(29-11)10-14-8-25-6-7-26-14/h2-9H,10H2,1H3,(H,28,31)
InChIKeyWNFKNIFKOOFHNP-UHFFFAOYSA-N
MW446.82 g/mol
LogP4.50
Rot. Bonds4

About 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457247) has the molecular formula C20H14ClF3N6O and a molecular weight of 446.82 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457247
Molecular FormulaC20H14ClF3N6O
Molecular Weight446.82 g/mol
Exact Mass446.09
IUPAC Name4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2cnccn2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C20H14ClF3N6O/c1-11-16-17(21)15(19(31)28-13-4-2-12(3-5-13)20(22,23)24)9-27-18(16)30(29-11)10-14-8-25-6-7-26-14/h2-9H,10H2,1H3,(H,28,31)
InChIKeyWNFKNIFKOOFHNP-UHFFFAOYSA-N
XLogP4.50
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457247) is 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2cnccn2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is WNFKNIFKOOFHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O/c1-11-16-17(21)15(19(31)28-13-4-2-12(3-5-13)20(22,23)24)9-27-18(16)30(29-11)10-14-8-25-6-7-26-14/h2-9H,10H2,1H3,(H,28,31).
What are the key properties of 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 446.82 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).