[2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone

C21H21F3N4O2 — CID 162749512

IUPAC[2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCc1[nH]c2ncccc2c1C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2N)CC1
InChIInChI=1S/C21H21F3N4O2/c1-12-18(16-3-2-8-26-19(16)27-12)13-6-9-28(10-7-13)20(29)15-5-4-14(11-17(15)25)30-21(22,23)24/h2-5,8,11,13H,6-7,9-10,25H2,1H3,(H,26,27)
InChIKeyNZSVTNMKOXYWDF-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.37
Rot. Bonds3

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 162749512) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID162749512
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCc1[nH]c2ncccc2c1C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2N)CC1
InChIInChI=1S/C21H21F3N4O2/c1-12-18(16-3-2-8-26-19(16)27-12)13-6-9-28(10-7-13)20(29)15-5-4-14(11-17(15)25)30-21(22,23)24/h2-5,8,11,13H,6-7,9-10,25H2,1H3,(H,26,27)
InChIKeyNZSVTNMKOXYWDF-UHFFFAOYSA-N
XLogP4.37
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749131
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749175
[2-amino-4-(trifluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 172563826
1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 170734563
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 164921735
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
CID 177182940
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-hydroxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
CID 177182958
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone
CID 177182876
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 170734145
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 164921651
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone
CID 177183041
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(3S,8S)-13-fluoro-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]methanone
CID 177182765

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 162749512) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone is Cc1[nH]c2ncccc2c1C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2N)CC1.
What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is NZSVTNMKOXYWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-18(16-3-2-8-26-19(16)27-12)13-6-9-28(10-7-13)20(29)15-5-4-14(11-17(15)25)30-21(22,23)24/h2-5,8,11,13H,6-7,9-10,25H2,1H3,(H,26,27).
What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 418.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 162749512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).