N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide

C31H33F3N6O3 — CID 66576610

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C(F)(F)F)cc34)cc2)c1C
InChIInChI=1S/C31H33F3N6O3/c1-4-5-28(41)25-17-35-40(20(25)2)23-9-7-22(8-10-23)36-30(43)26-18-39(19-29(42)38-14-12-37(3)13-15-38)27-11-6-21(16-24(26)27)31(32,33)34/h6-11,16-18H,4-5,12-15,19H2,1-3H3,(H,36,43)
InChIKeyVHLIJHNUMGWBJU-UHFFFAOYSA-N
MW594.64 g/mol
LogP5.16
Rot. Bonds8

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide (PubChem CID 66576610) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide
PubChem CID66576610
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C(F)(F)F)cc34)cc2)c1C
InChIInChI=1S/C31H33F3N6O3/c1-4-5-28(41)25-17-35-40(20(25)2)23-9-7-22(8-10-23)36-30(43)26-18-39(19-29(42)38-14-12-37(3)13-15-38)27-11-6-21(16-24(26)27)31(32,33)34/h6-11,16-18H,4-5,12-15,19H2,1-3H3,(H,36,43)
InChIKeyVHLIJHNUMGWBJU-UHFFFAOYSA-N
XLogP5.16
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-Fluoro-5-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 9934283
2-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
CID 66575818
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-yl)-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 16049816
2-(1H-indol-3-yl)-2-oxo-N-(4-pyrazol-1-ylphenyl)acetamide
CID 44596891
N-ethyl-5-methyl-N-[2-[3-(6-methyl-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389484
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389725

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide (CID 66576610) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(C(F)(F)F)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide?
The InChIKey is VHLIJHNUMGWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-4-5-28(41)25-17-35-40(20(25)2)23-9-7-22(8-10-23)36-30(43)26-18-39(19-29(42)38-14-12-37(3)13-15-38)27-11-6-21(16-24(26)27)31(32,33)34/h6-11,16-18H,4-5,12-15,19H2,1-3H3,(H,36,43).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 5.16, 8 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-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide is sourced from PubChem (CID 66576610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).