N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

C19H15BrF3N5O3 — CID 68708408

IUPACN-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1nc2cn(CC(C)(C#N)NC(=O)c3ccc(OC(F)(F)F)cc3)nc2cc1Br
InChIInChI=1S/C19H15BrF3N5O3/c1-18(9-24,10-28-8-15-14(27-28)7-13(20)17(25-15)30-2)26-16(29)11-3-5-12(6-4-11)31-19(21,22)23/h3-8H,10H2,1-2H3,(H,26,29)
InChIKeyCTFQPBJVGZIIJG-UHFFFAOYSA-N
MW498.26 g/mol
LogP3.81
Rot. Bonds6

About N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 68708408) has the molecular formula C19H15BrF3N5O3 and a molecular weight of 498.26 g/mol. Its IUPAC name is N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID68708408
Molecular FormulaC19H15BrF3N5O3
Molecular Weight498.26 g/mol
Exact Mass497.03
IUPAC NameN-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1nc2cn(CC(C)(C#N)NC(=O)c3ccc(OC(F)(F)F)cc3)nc2cc1Br
InChIInChI=1S/C19H15BrF3N5O3/c1-18(9-24,10-28-8-15-14(27-28)7-13(20)17(25-15)30-2)26-16(29)11-3-5-12(6-4-11)31-19(21,22)23/h3-8H,10H2,1-2H3,(H,26,29)
InChIKeyCTFQPBJVGZIIJG-UHFFFAOYSA-N
XLogP3.81
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 68708408) is N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is COc1nc2cn(CC(C)(C#N)NC(=O)c3ccc(OC(F)(F)F)cc3)nc2cc1Br.
What is the InChIKey of N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is CTFQPBJVGZIIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N5O3/c1-18(9-24,10-28-8-15-14(27-28)7-13(20)17(25-15)30-2)26-16(29)11-3-5-12(6-4-11)31-19(21,22)23/h3-8H,10H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 498.26 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-5-methoxypyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 68708408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).