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

C31H41ClF3N7O4 — CID 90105758

IUPAC1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid
SMILESCCCC(=O)c1cnn(C2CCN(N)CC2)c1C.O=C(O)c1cn(CC(=O)N2CCN(CCC(F)(F)F)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClF3N3O3.C13H22N4O/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-7-5-23(6-8-24)4-3-18(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
InChIKeyALSUPAQOQWIJFC-UHFFFAOYSA-N
MW668.16 g/mol
LogP4.77
Rot. Bonds9

About 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid (PubChem CID 90105758) has the molecular formula C31H41ClF3N7O4 and a molecular weight of 668.16 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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid
PubChem CID90105758
Molecular FormulaC31H41ClF3N7O4
Molecular Weight668.16 g/mol
Exact Mass667.29
IUPAC Name1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid
SMILESCCCC(=O)c1cnn(C2CCN(N)CC2)c1C.O=C(O)c1cn(CC(=O)N2CCN(CCC(F)(F)F)CC2)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClF3N3O3.C13H22N4O/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-7-5-23(6-8-24)4-3-18(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
InChIKeyALSUPAQOQWIJFC-UHFFFAOYSA-N
XLogP4.77
TPSA129.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.16
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid (CID 90105758) is 1-[1-(1-aminopiperidin-4-yl)-5-methylpyrazol-4-yl]butan-1-one;5-chloro-1-[2-oxo-2-[4-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid is CCCC(=O)c1cnn(C2CCN(N)CC2)c1C.O=C(O)c1cn(CC(=O)N2CCN(CCC(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-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is ALSUPAQOQWIJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O3.C13H22N4O/c19-12-1-2-15-13(9-12)14(17(27)28)10-25(15)11-16(26)24-7-5-23(6-8-24)4-3-18(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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 668.16 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3,3,3-trifluoropropyl)piperazin-1-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 90105758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).