3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide

C36H54FN7O5 — CID 169160617

IUPAC3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide
SMILESCCOC(C)C(=O)NC(C(=O)N1CCN(C)C(C)C1)C(C)c1ccc(NC(=O)CC(C2CC2)C2CC2)c(F)c1.CCn1nccc1C(N)=O
InChIInChI=1S/C30H45FN4O4.C6H9N3O/c1-6-39-20(4)29(37)33-28(30(38)35-14-13-34(5)18(2)17-35)19(3)23-11-12-26(25(31)15-23)32-27(36)16-24(21-7-8-21)22-9-10-22;1-2-9-5(6(7)10)3-4-8-9/h11-12,15,18-22,24,28H,6-10,13-14,16-17H2,1-5H3,(H,32,36)(H,33,37);3-4H,2H2,1H3,(H2,7,10)
InChIKeyXSNDYVSOHWLFLR-UHFFFAOYSA-N
MW683.87 g/mol
LogP3.77
Rot. Bonds14

About 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide

3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide (PubChem CID 169160617) has the molecular formula C36H54FN7O5 and a molecular weight of 683.87 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide
PubChem CID169160617
Molecular FormulaC36H54FN7O5
Molecular Weight683.87 g/mol
Exact Mass683.42
IUPAC Name3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide
SMILESCCOC(C)C(=O)NC(C(=O)N1CCN(C)C(C)C1)C(C)c1ccc(NC(=O)CC(C2CC2)C2CC2)c(F)c1.CCn1nccc1C(N)=O
InChIInChI=1S/C30H45FN4O4.C6H9N3O/c1-6-39-20(4)29(37)33-28(30(38)35-14-13-34(5)18(2)17-35)19(3)23-11-12-26(25(31)15-23)32-27(36)16-24(21-7-8-21)22-9-10-22;1-2-9-5(6(7)10)3-4-8-9/h11-12,15,18-22,24,28H,6-10,13-14,16-17H2,1-5H3,(H,32,36)(H,33,37);3-4H,2H2,1H3,(H2,7,10)
InChIKeyXSNDYVSOHWLFLR-UHFFFAOYSA-N
XLogP3.77
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.87
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide?
The IUPAC name of 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide (CID 169160617) is 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide?
The canonical SMILES for 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide is CCOC(C)C(=O)NC(C(=O)N1CCN(C)C(C)C1)C(C)c1ccc(NC(=O)CC(C2CC2)C2CC2)c(F)c1.CCn1nccc1C(N)=O.
What is the InChIKey of 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide?
The InChIKey is XSNDYVSOHWLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FN4O4.C6H9N3O/c1-6-39-20(4)29(37)33-28(30(38)35-14-13-34(5)18(2)17-35)19(3)23-11-12-26(25(31)15-23)32-27(36)16-24(21-7-8-21)22-9-10-22;1-2-9-5(6(7)10)3-4-8-9/h11-12,15,18-22,24,28H,6-10,13-14,16-17H2,1-5H3,(H,32,36)(H,33,37);3-4H,2H2,1H3,(H2,7,10).
What are the key properties of 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide?
3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide has a molecular weight of 683.87 g/mol, XLogP of 3.77, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-N-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-(2-ethoxypropanoylamino)-4-oxobutan-2-yl]-2-fluorophenyl]propanamide;2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 169160617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).