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

C53H68FN9O2 — CID 177355122

IUPAC1-[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
SMILESCCCNCC(=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
InChIInChI=1S/C53H68FN9O2/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/h9-13,16,19,26-30,37,39-40,56H,8,14-15,17-18,20-25,31-34H2,1-7H3,(H,55,58)/b35-27+
InChIKeyADBPGWAZDPAIIB-ROMHNNFLSA-N
MW882.19 g/mol
LogP8.56
Rot. Bonds15

About 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

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 (PubChem CID 177355122) has the molecular formula C53H68FN9O2 and a molecular weight of 882.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID177355122
Molecular FormulaC53H68FN9O2
Molecular Weight882.19 g/mol
Exact Mass881.55
IUPAC Name1-[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
SMILESCCCNCC(=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
InChIInChI=1S/C53H68FN9O2/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/h9-13,16,19,26-30,37,39-40,56H,8,14-15,17-18,20-25,31-34H2,1-7H3,(H,55,58)/b35-27+
InChIKeyADBPGWAZDPAIIB-ROMHNNFLSA-N
XLogP8.56
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.19
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 177355122) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is ADBPGWAZDPAIIB-ROMHNNFLSA-N. The full InChI is InChI=1S/C53H68FN9O2/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/h9-13,16,19,26-30,37,39-40,56H,8,14-15,17-18,20-25,31-34H2,1-7H3,(H,55,58)/b35-27+.
What are the key properties of 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?
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 has a molecular weight of 882.19 g/mol, XLogP of 8.56, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177355122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).