4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C17H14ClF3N4O2 — CID 122457071

IUPAC4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)Nc3ccc(OCC(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C17H14ClF3N4O2/c1-9-13-14(18)12(7-22-15(13)25(2)24-9)16(26)23-10-3-5-11(6-4-10)27-8-17(19,20)21/h3-7H,8H2,1-2H3,(H,23,26)
InChIKeyLCIYNDIYTWLRMT-UHFFFAOYSA-N
MW398.77 g/mol
LogP4.12
Rot. Bonds4

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

4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457071) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457071
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)Nc3ccc(OCC(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C17H14ClF3N4O2/c1-9-13-14(18)12(7-22-15(13)25(2)24-9)16(26)23-10-3-5-11(6-4-10)27-8-17(19,20)21/h3-7H,8H2,1-2H3,(H,23,26)
InChIKeyLCIYNDIYTWLRMT-UHFFFAOYSA-N
XLogP4.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457071) is 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)Nc3ccc(OCC(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is LCIYNDIYTWLRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c1-9-13-14(18)12(7-22-15(13)25(2)24-9)16(26)23-10-3-5-11(6-4-10)27-8-17(19,20)21/h3-7H,8H2,1-2H3,(H,23,26).
What are the key properties of 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 398.77 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).