ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide

C61H85FN10O4 — CID 177355121

IUPACethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide
SMILESCC.CCCNCC(=O)N1c2ccc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(-c8ccc(NC)nc8)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)cc21.CNC(=O)CCCC=O
InChIInChI=1S/C53H68FN9O2.C6H11NO2.C2H6/c1-8-18-56-31-51(64)63-48-11-9-41(28-49(48)63)33-59-24-25-62(37(4)32-59)34-40-14-20-61(21-15-40)53(65)44-26-36(3)52(47(54)29-44)42-16-22-60(23-17-42)39(6)35(2)27-46-38(5)57-19-13-45(46)43-10-12-50(55-7)58-30-43;1-7-6(9)4-2-3-5-8;1-2/h9-13,16,19,26-30,37,39-40,56H,8,14-15,17-18,20-25,31-34H2,1-7H3,(H,55,58);5H,2-4H2,1H3,(H,7,9);1-2H3/b35-27+;;
InChIKeyLWTKKHWCFFEQBT-FFWCLUDTSA-N
MW1041.41 g/mol
LogP9.69
Rot. Bonds19

About ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide

ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide (PubChem CID 177355121) has the molecular formula C61H85FN10O4 and a molecular weight of 1041.41 g/mol. Its IUPAC name is ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide.

Molecular Properties

Compound Nameethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide
PubChem CID177355121
Molecular FormulaC61H85FN10O4
Molecular Weight1041.41 g/mol
Exact Mass1040.67
IUPAC Nameethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide
SMILESCC.CCCNCC(=O)N1c2ccc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(-c8ccc(NC)nc8)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)cc21.CNC(=O)CCCC=O
InChIInChI=1S/C53H68FN9O2.C6H11NO2.C2H6/c1-8-18-56-31-51(64)63-48-11-9-41(28-49(48)63)33-59-24-25-62(37(4)32-59)34-40-14-20-61(21-15-40)53(65)44-26-36(3)52(47(54)29-44)42-16-22-60(23-17-42)39(6)35(2)27-46-38(5)57-19-13-45(46)43-10-12-50(55-7)58-30-43;1-7-6(9)4-2-3-5-8;1-2/h9-13,16,19,26-30,37,39-40,56H,8,14-15,17-18,20-25,31-34H2,1-7H3,(H,55,58);5H,2-4H2,1H3,(H,7,9);1-2H3/b35-27+;;
InChIKeyLWTKKHWCFFEQBT-FFWCLUDTSA-N
XLogP9.69
TPSA146.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.41
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide?
The IUPAC name of ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide (CID 177355121) is ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide.
What is the SMILES notation for ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide?
The canonical SMILES for ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide is CC.CCCNCC(=O)N1c2ccc(CN3CCN(CC4CCN(C(=O)c5cc(C)c(C6=CCN(C(C)/C(C)=C/c7c(-c8ccc(NC)nc8)ccnc7C)CC6)c(F)c5)CC4)C(C)C3)cc21.CNC(=O)CCCC=O.
What is the InChIKey of ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide?
The InChIKey is LWTKKHWCFFEQBT-FFWCLUDTSA-N. The full InChI is InChI=1S/C53H68FN9O2.C6H11NO2.C2H6/c1-8-18-56-31-51(64)63-48-11-9-41(28-49(48)63)33-59-24-25-62(37(4)32-59)34-40-14-20-61(21-15-40)53(65)44-26-36(3)52(47(54)29-44)42-16-22-60(23-17-42)39(6)35(2)27-46-38(5)57-19-13-45(46)43-10-12-50(55-7)58-30-43;1-7-6(9)4-2-3-5-8;1-2/h9-13,16,19,26-30,37,39-40,56H,8,14-15,17-18,20-25,31-34H2,1-7H3,(H,55,58);5H,2-4H2,1H3,(H,7,9);1-2H3/b35-27+;;.
What are the key properties of ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide?
ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide has a molecular weight of 1041.41 g/mol, XLogP of 9.69, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl]-2-(propylamino)ethanone;N-methyl-5-oxopentanamide is sourced from PubChem (CID 177355121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).