3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C21H19F3N4O4 — CID 162749211

IUPAC3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc(C(=O)O)cc23)CC1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)32-13-1-2-14(17(25)8-13)19(29)28-5-3-11(4-6-28)16-10-27-18-15(16)7-12(9-26-18)20(30)31/h1-2,7-11H,3-6,25H2,(H,26,27)(H,30,31)
InChIKeyAMHCTFFHSRAQQF-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.76
Rot. Bonds4

About 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 162749211) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID162749211
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc(C(=O)O)cc23)CC1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)32-13-1-2-14(17(25)8-13)19(29)28-5-3-11(4-6-28)16-10-27-18-15(16)7-12(9-26-18)20(30)31/h1-2,7-11H,3-6,25H2,(H,26,27)(H,30,31)
InChIKeyAMHCTFFHSRAQQF-UHFFFAOYSA-N
XLogP3.76
TPSA121.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 162749211) is 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c[nH]c3ncc(C(=O)O)cc23)CC1.
What is the InChIKey of 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is AMHCTFFHSRAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-21(23,24)32-13-1-2-14(17(25)8-13)19(29)28-5-3-11(4-6-28)16-10-27-18-15(16)7-12(9-26-18)20(30)31/h1-2,7-11H,3-6,25H2,(H,26,27)(H,30,31).
What are the key properties of 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 448.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 162749211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).