N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

C36H26Br2F6N10O4 — CID 159425451

IUPACN-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESC[C@@](C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1.C[C@](C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C18H13BrF3N5O2/c2*1-17(9-23,10-27-8-15-14(26-27)6-12(19)7-24-15)25-16(28)11-2-4-13(5-3-11)29-18(20,21)22/h2*2-8H,10H2,1H3,(H,25,28)/t2*17-/m10/s1
InChIKeyLQHFIYREAPGZER-QAOGLABXSA-N
MW936.47 g/mol
LogP7.61
Rot. Bonds10

About N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 159425451) has the molecular formula C36H26Br2F6N10O4 and a molecular weight of 936.47 g/mol. Its IUPAC name is N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID159425451
Molecular FormulaC36H26Br2F6N10O4
Molecular Weight936.47 g/mol
Exact Mass934.04
IUPAC NameN-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESC[C@@](C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1.C[C@](C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C18H13BrF3N5O2/c2*1-17(9-23,10-27-8-15-14(26-27)6-12(19)7-24-15)25-16(28)11-2-4-13(5-3-11)29-18(20,21)22/h2*2-8H,10H2,1H3,(H,25,28)/t2*17-/m10/s1
InChIKeyLQHFIYREAPGZER-QAOGLABXSA-N
XLogP7.61
TPSA185.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.47
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 59327627
N-[1-(6-chloro-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66621055
N-[1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625600
N-[2-cyano-1-(5,7-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66620904
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25122294
N-[1-(6-chloro-3-propoxyindazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66620737
N-[2-cyano-1-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10161424
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10227147
N-[2-cyano-1-(4,6-dibromo-4-fluoro-1H-benzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 142789553
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 159425451) is N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is C[C@@](C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1.C[C@](C#N)(Cn1cc2ncc(Br)cc2n1)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is LQHFIYREAPGZER-QAOGLABXSA-N. The full InChI is InChI=1S/2C18H13BrF3N5O2/c2*1-17(9-23,10-27-8-15-14(26-27)6-12(19)7-24-15)25-16(28)11-2-4-13(5-3-11)29-18(20,21)22/h2*2-8H,10H2,1H3,(H,25,28)/t2*17-/m10/s1.
What are the key properties of N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 936.47 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 159425451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).