[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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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).