N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide

C28H23F3N8O3 — CID 73438009

IUPACN-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C28H23F3N8O3/c1-15(40)35-23-7-2-16(13-34-23)20-4-5-21-24(36-20)25-18(14-33-21)26(41)37-27(42)39(25)17-3-6-22(19(12-17)28(29,30)31)38-10-8-32-9-11-38/h2-7,12-14,32H,8-11H2,1H3,(H,34,35,40)(H,37,41,42)
InChIKeyVCBRBJROVZNHIP-UHFFFAOYSA-N
MW576.54 g/mol
LogP3.07
Rot. Bonds4

About N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide

N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide (PubChem CID 73438009) has the molecular formula C28H23F3N8O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide
PubChem CID73438009
Molecular FormulaC28H23F3N8O3
Molecular Weight576.54 g/mol
Exact Mass576.18
IUPAC NameN-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C28H23F3N8O3/c1-15(40)35-23-7-2-16(13-34-23)20-4-5-21-24(36-20)25-18(14-33-21)26(41)37-27(42)39(25)17-3-6-22(19(12-17)28(29,30)31)38-10-8-32-9-11-38/h2-7,12-14,32H,8-11H2,1H3,(H,34,35,40)(H,37,41,42)
InChIKeyVCBRBJROVZNHIP-UHFFFAOYSA-N
XLogP3.07
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide (CID 73438009) is N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide?
The InChIKey is VCBRBJROVZNHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N8O3/c1-15(40)35-23-7-2-16(13-34-23)20-4-5-21-24(36-20)25-18(14-33-21)26(41)37-27(42)39(25)17-3-6-22(19(12-17)28(29,30)31)38-10-8-32-9-11-38/h2-7,12-14,32H,8-11H2,1H3,(H,34,35,40)(H,37,41,42).
What are the key properties of N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide?
N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide has a molecular weight of 576.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,4-dioxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-h][1,5]naphthyridin-9-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 73438009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).