4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C29H23F3N6O3 — CID 118077900

IUPAC4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)O)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C29H23F3N6O3/c30-29(31,32)22-14-20(4-6-24(22)36-9-11-37(12-10-36)28(40)41)38-26(39)8-3-19-16-34-23-5-1-17(13-21(23)27(19)38)18-2-7-25(33)35-15-18/h1-8,13-16H,9-12H2,(H2,33,35)(H,40,41)
InChIKeyXVWCQVFXXOOLJW-UHFFFAOYSA-N
MW560.54 g/mol
LogP5.00
Rot. Bonds3

About 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 118077900) has the molecular formula C29H23F3N6O3 and a molecular weight of 560.54 g/mol. Its IUPAC name is 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID118077900
Molecular FormulaC29H23F3N6O3
Molecular Weight560.54 g/mol
Exact Mass560.18
IUPAC Name4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESNc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)O)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C29H23F3N6O3/c30-29(31,32)22-14-20(4-6-24(22)36-9-11-37(12-10-36)28(40)41)38-26(39)8-3-19-16-34-23-5-1-17(13-21(23)27(19)38)18-2-7-25(33)35-15-18/h1-8,13-16H,9-12H2,(H2,33,35)(H,40,41)
InChIKeyXVWCQVFXXOOLJW-UHFFFAOYSA-N
XLogP5.00
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 118077900) is 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)O)CC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is XVWCQVFXXOOLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O3/c30-29(31,32)22-14-20(4-6-24(22)36-9-11-37(12-10-36)28(40)41)38-26(39)8-3-19-16-34-23-5-1-17(13-21(23)27(19)38)18-2-7-25(33)35-15-18/h1-8,13-16H,9-12H2,(H2,33,35)(H,40,41).
What are the key properties of 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 560.54 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118077900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).