1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid

C31H41ClF3N7O5 — CID 90106110

IUPAC1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid
SMILESCCCC(=O)c1cnn(C2CCN(N)CC2)c1C.O=C(O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClF3N3O4.C13H22N4O/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-5-3-23(4-6-24)7-8-29-18(20,21)22;1-3-4-13(18)12-9-15-17(10(12)2)11-5-7-16(14)8-6-11/h1-2,9-10H,3-8,11H2,(H,27,28);9,11H,3-8,14H2,1-2H3
InChIKeyVRICZJMTYDPALP-UHFFFAOYSA-N
MW684.16 g/mol
LogP4.36
Rot. Bonds10

About 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid

1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid (PubChem CID 90106110) has the molecular formula C31H41ClF3N7O5 and a molecular weight of 684.16 g/mol. Its IUPAC name is 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid
PubChem CID90106110
Molecular FormulaC31H41ClF3N7O5
Molecular Weight684.16 g/mol
Exact Mass683.28
IUPAC Name1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid
SMILESCCCC(=O)c1cnn(C2CCN(N)CC2)c1C.O=C(O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClF3N3O4.C13H22N4O/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-5-3-23(4-6-24)7-8-29-18(20,21)22;1-3-4-13(18)12-9-15-17(10(12)2)11-5-7-16(14)8-6-11/h1-2,9-10H,3-8,11H2,(H,27,28);9,11H,3-8,14H2,1-2H3
InChIKeyVRICZJMTYDPALP-UHFFFAOYSA-N
XLogP4.36
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.16
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 66576296
CID 66576296
CID 73603967
CID 73603967
CID 118711190
CID 118711190
CID 118711248
CID 118711248
CID 66576376
CID 66576376
CID 74220600
CID 74220600
CID 90105535
CID 90105535
CID 90105758
CID 90105758
CID 90106111
CID 90106111
CID 122552923
CID 122552923
CID 134373724
CID 134373724
CID 134374069
CID 134374069

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid?
The IUPAC name of 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid (CID 90106110) is 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid is CCCC(=O)c1cnn(C2CCN(N)CC2)c1C.O=C(O)c1cn(CC(=O)N2CCN(CCOC(F)(F)F)CC2)c2ccc(Cl)cc12.
What is the InChIKey of 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is VRICZJMTYDPALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O4.C13H22N4O/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-5-3-23(4-6-24)7-8-29-18(20,21)22;1-3-4-13(18)12-9-15-17(10(12)2)11-5-7-16(14)8-6-11/h1-2,9-10H,3-8,11H2,(H,27,28);9,11H,3-8,14H2,1-2H3.
What are the key properties of 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid?
1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 684.16 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 90106110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).