N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid

C22H29F3N8O4 — CID 155865151

IUPACN-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CC(=O)N2CCN3CCn4c(C(=O)NC5CCCC5)nnc4C3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N8O2.C2HF3O2/c1-25-7-6-15(24-25)12-17(29)27-9-8-26-10-11-28-18(16(26)13-27)22-23-19(28)20(30)21-14-4-2-3-5-14;3-2(4,5)1(6)7/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,30);(H,6,7)
InChIKeyYNJXFYUENPLNKM-UHFFFAOYSA-N
MW526.52 g/mol
LogP0.76
Rot. Bonds4

About N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155865151) has the molecular formula C22H29F3N8O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155865151
Molecular FormulaC22H29F3N8O4
Molecular Weight526.52 g/mol
Exact Mass526.23
IUPAC NameN-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccc(CC(=O)N2CCN3CCn4c(C(=O)NC5CCCC5)nnc4C3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N8O2.C2HF3O2/c1-25-7-6-15(24-25)12-17(29)27-9-8-26-10-11-28-18(16(26)13-27)22-23-19(28)20(30)21-14-4-2-3-5-14;3-2(4,5)1(6)7/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,30);(H,6,7)
InChIKeyYNJXFYUENPLNKM-UHFFFAOYSA-N
XLogP0.76
TPSA138.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid 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-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155865151) is N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccc(CC(=O)N2CCN3CCn4c(C(=O)NC5CCCC5)nnc4C3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YNJXFYUENPLNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O2.C2HF3O2/c1-25-7-6-15(24-25)12-17(29)27-9-8-26-10-11-28-18(16(26)13-27)22-23-19(28)20(30)21-14-4-2-3-5-14;3-2(4,5)1(6)7/h6-7,14,16H,2-5,8-13H2,1H3,(H,21,30);(H,6,7).
What are the key properties of N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.52 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-12-[2-(1-methylpyrazol-3-yl)acetyl]-3,4,6,9,12-pentazatricyclo[7.4.0.02,6]trideca-2,4-diene-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).