N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O6 — CID 162318292

IUPACN-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(CC)Oc1ccc2c(NC(=O)c3ccncc3)nn(C)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c1-4-13(5-2)25-15-7-6-14-16(22-23(3)17(14)20-15)21-18(24)12-8-10-19-11-9-12;2*3-2(4,5)1(6)7/h6-11,13H,4-5H2,1-3H3,(H,21,22,24);2*(H,6,7)
InChIKeyYHOQQNYROVPOQL-UHFFFAOYSA-N
MW567.44 g/mol
LogP4.45
Rot. Bonds6

About N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162318292) has the molecular formula C22H23F6N5O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID162318292
Molecular FormulaC22H23F6N5O6
Molecular Weight567.44 g/mol
Exact Mass567.16
IUPAC NameN-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(CC)Oc1ccc2c(NC(=O)c3ccncc3)nn(C)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c1-4-13(5-2)25-15-7-6-14-16(22-23(3)17(14)20-15)21-18(24)12-8-10-19-11-9-12;2*3-2(4,5)1(6)7/h6-11,13H,4-5H2,1-3H3,(H,21,22,24);2*(H,6,7)
InChIKeyYHOQQNYROVPOQL-UHFFFAOYSA-N
XLogP4.45
TPSA156.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 162318292) is N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(CC)Oc1ccc2c(NC(=O)c3ccncc3)nn(C)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YHOQQNYROVPOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.2C2HF3O2/c1-4-13(5-2)25-15-7-6-14-16(22-23(3)17(14)20-15)21-18(24)12-8-10-19-11-9-12;2*3-2(4,5)1(6)7/h6-11,13H,4-5H2,1-3H3,(H,21,22,24);2*(H,6,7).
What are the key properties of N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-6-pentan-3-yloxypyrazolo[5,4-b]pyridin-3-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162318292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).