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

C22H17ClF3N5O — CID 122457944

IUPAC4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)cn1
InChIInChI=1S/C22H17ClF3N5O/c1-12-3-4-14(9-27-12)11-31-20-18(13(2)30-31)19(23)17(10-28-20)21(32)29-16-7-5-15(6-8-16)22(24,25)26/h3-10H,11H2,1-2H3,(H,29,32)
InChIKeyZTSAYMMTAXGRKG-UHFFFAOYSA-N
MW459.86 g/mol
LogP5.42
Rot. Bonds4

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

4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457944) has the molecular formula C22H17ClF3N5O and a molecular weight of 459.86 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457944
Molecular FormulaC22H17ClF3N5O
Molecular Weight459.86 g/mol
Exact Mass459.11
IUPAC Name4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)cn1
InChIInChI=1S/C22H17ClF3N5O/c1-12-3-4-14(9-27-12)11-31-20-18(13(2)30-31)19(23)17(10-28-20)21(32)29-16-7-5-15(6-8-16)22(24,25)26/h3-10H,11H2,1-2H3,(H,29,32)
InChIKeyZTSAYMMTAXGRKG-UHFFFAOYSA-N
XLogP5.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.86
LogP ≤ 55.42
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-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457944) is 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)cn1.
What is the InChIKey of 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ZTSAYMMTAXGRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O/c1-12-3-4-14(9-27-12)11-31-20-18(13(2)30-31)19(23)17(10-28-20)21(32)29-16-7-5-15(6-8-16)22(24,25)26/h3-10H,11H2,1-2H3,(H,29,32).
What are the key properties of 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 459.86 g/mol, XLogP of 5.42, 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-[(6-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).