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

C21H15ClF3N5O — CID 122456991

IUPAC4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2cccnc2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H15ClF3N5O/c1-12-17-18(22)16(20(31)28-15-6-4-14(5-7-15)21(23,24)25)10-27-19(17)30(29-12)11-13-3-2-8-26-9-13/h2-10H,11H2,1H3,(H,28,31)
InChIKeyVXFMBQYZQBXYRW-UHFFFAOYSA-N
MW445.83 g/mol
LogP5.11
Rot. Bonds4

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

4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122456991) has the molecular formula C21H15ClF3N5O and a molecular weight of 445.83 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122456991
Molecular FormulaC21H15ClF3N5O
Molecular Weight445.83 g/mol
Exact Mass445.09
IUPAC Name4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2cccnc2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H15ClF3N5O/c1-12-17-18(22)16(20(31)28-15-6-4-14(5-7-15)21(23,24)25)10-27-19(17)30(29-12)11-13-3-2-8-26-9-13/h2-10H,11H2,1H3,(H,28,31)
InChIKeyVXFMBQYZQBXYRW-UHFFFAOYSA-N
XLogP5.11
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122456991) is 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2cccnc2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is VXFMBQYZQBXYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O/c1-12-17-18(22)16(20(31)28-15-6-4-14(5-7-15)21(23,24)25)10-27-19(17)30(29-12)11-13-3-2-8-26-9-13/h2-10H,11H2,1H3,(H,28,31).
What are the key properties of 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 445.83 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122456991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).