(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone

C14H15F3N4O — CID 172896022

IUPAC(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone
SMILESCn1ccc2cc(C(=O)N3CCNCC3C(F)(F)F)cnc21
InChIInChI=1S/C14H15F3N4O/c1-20-4-2-9-6-10(7-19-12(9)20)13(22)21-5-3-18-8-11(21)14(15,16)17/h2,4,6-7,11,18H,3,5,8H2,1H3
InChIKeyINKXHVDTVRBCIN-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.55
Rot. Bonds1

About (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone

(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone (PubChem CID 172896022) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone
PubChem CID172896022
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC Name(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone
SMILESCn1ccc2cc(C(=O)N3CCNCC3C(F)(F)F)cnc21
InChIInChI=1S/C14H15F3N4O/c1-20-4-2-9-6-10(7-19-12(9)20)13(22)21-5-3-18-8-11(21)14(15,16)17/h2,4,6-7,11,18H,3,5,8H2,1H3
InChIKeyINKXHVDTVRBCIN-UHFFFAOYSA-N
XLogP1.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylpyrrolo[2,3-b]pyridine-5-carboxamide
CID 141014223
(2,4-dimethylpyrimidin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 172894959
[(2R)-2-methylpiperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 82705641
1-[2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 58542246
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880182
2-hydroxy-1-[(2S)-2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 175896251
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120880181
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120878927
cyclohexyl-[(2S)-2-(trifluoromethyl)piperazin-1-yl]methanone
CID 167011796
pyrrolidin-1-yl-[(2S)-1-(quinoline-3-carbonyl)piperazin-2-yl]methanone
CID 95723967
4,6-dimethyl-2-[2-(trifluoromethyl)piperazin-1-yl]pyrimidine
CID 172895095
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone?
The IUPAC name of (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone (CID 172896022) is (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone is Cn1ccc2cc(C(=O)N3CCNCC3C(F)(F)F)cnc21.
What is the InChIKey of (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone?
The InChIKey is INKXHVDTVRBCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-20-4-2-9-6-10(7-19-12(9)20)13(22)21-5-3-18-8-11(21)14(15,16)17/h2,4,6-7,11,18H,3,5,8H2,1H3.
What are the key properties of (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone?
(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone has a molecular weight of 312.30 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolo[2,3-b]pyridin-5-yl)-[2-(trifluoromethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 172896022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).