cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

C22H21F3N4O — CID 138569894

IUPACcyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)16-5-3-14(4-6-16)18-13-17-19(7-8-26-20(17)27-18)28-9-11-29(12-10-28)21(30)15-1-2-15/h3-8,13,15H,1-2,9-12H2,(H,26,27)
InChIKeyGLHGUWVCJSLZCK-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.31
Rot. Bonds3

About cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (PubChem CID 138569894) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
PubChem CID138569894
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Namecyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)16-5-3-14(4-6-16)18-13-17-19(7-8-26-20(17)27-18)28-9-11-29(12-10-28)21(30)15-1-2-15/h3-8,13,15H,1-2,9-12H2,(H,26,27)
InChIKeyGLHGUWVCJSLZCK-UHFFFAOYSA-N
XLogP4.31
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570476
1-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-1-one
CID 138570218
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
cyclopropyl-[4-[2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 142563291
cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570269
cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570087
[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569911
cyclohexyl-[4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone;formonitrile
CID 142563199
[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone
CID 166959265
[4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 166959260
methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (CID 138569894) is cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc23)CC1.
What is the InChIKey of cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The InChIKey is GLHGUWVCJSLZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)16-5-3-14(4-6-16)18-13-17-19(7-8-26-20(17)27-18)28-9-11-29(12-10-28)21(30)15-1-2-15/h3-8,13,15H,1-2,9-12H2,(H,26,27).
What are the key properties of cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone has a molecular weight of 414.43 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 138569894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).