N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide

C31H46FN7O3 — CID 169160648

IUPACN-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide
SMILESCC1CN(C(=O)C(N)Cc2ccc(NC(=O)CC(C3CC3)C3CC3)c(F)c2)CC(C)N1C.CCn1nccc1C(N)=O
InChIInChI=1S/C25H37FN4O2.C6H9N3O/c1-15-13-30(14-16(2)29(15)3)25(32)22(27)11-17-4-9-23(21(26)10-17)28-24(31)12-20(18-5-6-18)19-7-8-19;1-2-9-5(6(7)10)3-4-8-9/h4,9-10,15-16,18-20,22H,5-8,11-14,27H2,1-3H3,(H,28,31);3-4H,2H2,1H3,(H2,7,10)
InChIKeyNKOUUNLEUFGEDS-UHFFFAOYSA-N
MW583.75 g/mol
LogP3.01
Rot. Bonds10

About N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide

N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide (PubChem CID 169160648) has the molecular formula C31H46FN7O3 and a molecular weight of 583.75 g/mol. Its IUPAC name is N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide
PubChem CID169160648
Molecular FormulaC31H46FN7O3
Molecular Weight583.75 g/mol
Exact Mass583.36
IUPAC NameN-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide
SMILESCC1CN(C(=O)C(N)Cc2ccc(NC(=O)CC(C3CC3)C3CC3)c(F)c2)CC(C)N1C.CCn1nccc1C(N)=O
InChIInChI=1S/C25H37FN4O2.C6H9N3O/c1-15-13-30(14-16(2)29(15)3)25(32)22(27)11-17-4-9-23(21(26)10-17)28-24(31)12-20(18-5-6-18)19-7-8-19;1-2-9-5(6(7)10)3-4-8-9/h4,9-10,15-16,18-20,22H,5-8,11-14,27H2,1-3H3,(H,28,31);3-4H,2H2,1H3,(H2,7,10)
InChIKeyNKOUUNLEUFGEDS-UHFFFAOYSA-N
XLogP3.01
TPSA139.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.75
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide 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-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide (CID 169160648) is N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide is CC1CN(C(=O)C(N)Cc2ccc(NC(=O)CC(C3CC3)C3CC3)c(F)c2)CC(C)N1C.CCn1nccc1C(N)=O.
What is the InChIKey of N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide?
The InChIKey is NKOUUNLEUFGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O2.C6H9N3O/c1-15-13-30(14-16(2)29(15)3)25(32)22(27)11-17-4-9-23(21(26)10-17)28-24(31)12-20(18-5-6-18)19-7-8-19;1-2-9-5(6(7)10)3-4-8-9/h4,9-10,15-16,18-20,22H,5-8,11-14,27H2,1-3H3,(H,28,31);3-4H,2H2,1H3,(H2,7,10).
What are the key properties of N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide?
N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide has a molecular weight of 583.75 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-3-oxo-3-(3,4,5-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-3,3-dicyclopropylpropanamide;2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 169160648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).