N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

C32H37FN6O3 — CID 118711174

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCF)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H37FN6O3/c1-4-5-30(40)27-19-34-39(23(27)3)25-9-7-24(8-10-25)35-32(42)28-20-38(29-11-6-22(2)18-26(28)29)21-31(41)37-16-14-36(13-12-33)15-17-37/h6-11,18-20H,4-5,12-17,21H2,1-3H3,(H,35,42)
InChIKeyLAXIQNCGSCEZBB-UHFFFAOYSA-N
MW572.69 g/mol
LogP4.79
Rot. Bonds10

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711174) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711174
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCF)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C32H37FN6O3/c1-4-5-30(40)27-19-34-39(23(27)3)25-9-7-24(8-10-25)35-32(42)28-20-38(29-11-6-22(2)18-26(28)29)21-31(41)37-16-14-36(13-12-33)15-17-37/h6-11,18-20H,4-5,12-17,21H2,1-3H3,(H,35,42)
InChIKeyLAXIQNCGSCEZBB-UHFFFAOYSA-N
XLogP4.79
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711174) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(CCF)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is LAXIQNCGSCEZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-4-5-30(40)27-19-34-39(23(27)3)25-9-7-24(8-10-25)35-32(42)28-20-38(29-11-6-22(2)18-26(28)29)21-31(41)37-16-14-36(13-12-33)15-17-37/h6-11,18-20H,4-5,12-17,21H2,1-3H3,(H,35,42).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).