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

C21H17ClF3N5O2 — CID 135257958

IUPAC4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1noc(C)c1Cn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C21H17ClF3N5O2/c1-10-16(12(3)32-29-10)9-30-19-17(11(2)28-30)18(22)15(8-26-19)20(31)27-14-6-4-13(5-7-14)21(23,24)25/h4-8H,9H2,1-3H3,(H,27,31)
InChIKeyOLHPUICPQYKXIU-UHFFFAOYSA-N
MW463.85 g/mol
LogP5.32
Rot. Bonds4

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

4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 135257958) has the molecular formula C21H17ClF3N5O2 and a molecular weight of 463.85 g/mol. Its IUPAC name is 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID135257958
Molecular FormulaC21H17ClF3N5O2
Molecular Weight463.85 g/mol
Exact Mass463.10
IUPAC Name4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1noc(C)c1Cn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C21H17ClF3N5O2/c1-10-16(12(3)32-29-10)9-30-19-17(11(2)28-30)18(22)15(8-26-19)20(31)27-14-6-4-13(5-7-14)21(23,24)25/h4-8H,9H2,1-3H3,(H,27,31)
InChIKeyOLHPUICPQYKXIU-UHFFFAOYSA-N
XLogP5.32
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.85
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 135257958) is 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1noc(C)c1Cn1nc(C)c2c(Cl)c(C(=O)Nc3ccc(C(F)(F)F)cc3)cnc21.
What is the InChIKey of 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OLHPUICPQYKXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2/c1-10-16(12(3)32-29-10)9-30-19-17(11(2)28-30)18(22)15(8-26-19)20(31)27-14-6-4-13(5-7-14)21(23,24)25/h4-8H,9H2,1-3H3,(H,27,31).
What are the key properties of 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 463.85 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135257958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).