N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane

C35H52F3N5O4 — CID 167446423

IUPACN-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane
SMILESCC.CC(C)(C)C.CC1CC(C#N)N(C(=O)CN(C)C(=O)C(C)NC(=O)C(F)(F)Cc2ccc(F)cc2)C1.O=CNC1=CCCC=C1
InChIInChI=1S/C21H25F3N4O3.C7H9NO.C5H12.C2H6/c1-13-8-17(10-25)28(11-13)18(29)12-27(3)19(30)14(2)26-20(31)21(23,24)9-15-4-6-16(22)7-5-15;9-6-8-7-4-2-1-3-5-7;1-5(2,3)4;1-2/h4-7,13-14,17H,8-9,11-12H2,1-3H3,(H,26,31);2,4-6H,1,3H2,(H,8,9);1-4H3;1-2H3
InChIKeyJODLMOUTOJBKPC-UHFFFAOYSA-N
MW663.83 g/mol
LogP5.77
Rot. Bonds9

About N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane

N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane (PubChem CID 167446423) has the molecular formula C35H52F3N5O4 and a molecular weight of 663.83 g/mol. Its IUPAC name is N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane.

Molecular Properties

Compound NameN-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane
PubChem CID167446423
Molecular FormulaC35H52F3N5O4
Molecular Weight663.83 g/mol
Exact Mass663.40
IUPAC NameN-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane
SMILESCC.CC(C)(C)C.CC1CC(C#N)N(C(=O)CN(C)C(=O)C(C)NC(=O)C(F)(F)Cc2ccc(F)cc2)C1.O=CNC1=CCCC=C1
InChIInChI=1S/C21H25F3N4O3.C7H9NO.C5H12.C2H6/c1-13-8-17(10-25)28(11-13)18(29)12-27(3)19(30)14(2)26-20(31)21(23,24)9-15-4-6-16(22)7-5-15;9-6-8-7-4-2-1-3-5-7;1-5(2,3)4;1-2/h4-7,13-14,17H,8-9,11-12H2,1-3H3,(H,26,31);2,4-6H,1,3H2,(H,8,9);1-4H3;1-2H3
InChIKeyJODLMOUTOJBKPC-UHFFFAOYSA-N
XLogP5.77
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.83
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane?
The IUPAC name of N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane (CID 167446423) is N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane.
What is the SMILES notation for N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane?
The canonical SMILES for N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane is CC.CC(C)(C)C.CC1CC(C#N)N(C(=O)CN(C)C(=O)C(C)NC(=O)C(F)(F)Cc2ccc(F)cc2)C1.O=CNC1=CCCC=C1.
What is the InChIKey of N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane?
The InChIKey is JODLMOUTOJBKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3.C7H9NO.C5H12.C2H6/c1-13-8-17(10-25)28(11-13)18(29)12-27(3)19(30)14(2)26-20(31)21(23,24)9-15-4-6-16(22)7-5-15;9-6-8-7-4-2-1-3-5-7;1-5(2,3)4;1-2/h4-7,13-14,17H,8-9,11-12H2,1-3H3,(H,26,31);2,4-6H,1,3H2,(H,8,9);1-4H3;1-2H3.
What are the key properties of N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane?
N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane has a molecular weight of 663.83 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-2,2-difluoro-3-(4-fluorophenyl)propanamide;N-cyclohexa-1,5-dien-1-ylformamide;2,2-dimethylpropane;ethane is sourced from PubChem (CID 167446423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).