N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide

C18H13BrF3N5O — CID 68705547

IUPACN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13BrF3N5O/c1-17(9-23,10-27-8-15-14(26-27)6-13(19)7-24-15)25-16(28)11-2-4-12(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28)
InChIKeyYOWNMIKAIJTGQL-UHFFFAOYSA-N
MW452.23 g/mol
LogP3.92
Rot. Bonds4

About N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 68705547) has the molecular formula C18H13BrF3N5O and a molecular weight of 452.23 g/mol. Its IUPAC name is N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID68705547
Molecular FormulaC18H13BrF3N5O
Molecular Weight452.23 g/mol
Exact Mass451.03
IUPAC NameN-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13BrF3N5O/c1-17(9-23,10-27-8-15-14(26-27)6-13(19)7-24-15)25-16(28)11-2-4-12(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28)
InChIKeyYOWNMIKAIJTGQL-UHFFFAOYSA-N
XLogP3.92
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 68705547) is N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide is CC(C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is YOWNMIKAIJTGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N5O/c1-17(9-23,10-27-8-15-14(26-27)6-13(19)7-24-15)25-16(28)11-2-4-12(5-3-11)18(20,21)22/h2-8H,10H2,1H3,(H,25,28).
What are the key properties of N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 452.23 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 68705547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).