ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate

C39H49ClFN5O4 — CID 166754079

IUPACethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate
SMILESC=C/C(Cl)=C(\c1[nH]c(C(=O)OCC)c(CCCOc2cccc3cc(F)ccc23)c1C)c1c(C(CCN2CCOCC2)NC)nn(C)c1CC
InChIInChI=1S/C39H49ClFN5O4/c1-7-30(40)34(35-32(8-2)45(6)44-38(35)31(42-5)17-18-46-19-22-48-23-20-46)36-25(4)28(37(43-36)39(47)49-9-3)13-11-21-50-33-14-10-12-26-24-27(41)15-16-29(26)33/h7,10,12,14-16,24,31,42-43H,1,8-9,11,13,17-23H2,2-6H3/b34-30+
InChIKeyJVRNXILGVGDZRG-VBMGMRCRSA-N
MW706.30 g/mol
LogP7.27
Rot. Bonds16

About ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate

ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 166754079) has the molecular formula C39H49ClFN5O4 and a molecular weight of 706.30 g/mol. Its IUPAC name is ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID166754079
Molecular FormulaC39H49ClFN5O4
Molecular Weight706.30 g/mol
Exact Mass705.35
IUPAC Nameethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate
SMILESC=C/C(Cl)=C(\c1[nH]c(C(=O)OCC)c(CCCOc2cccc3cc(F)ccc23)c1C)c1c(C(CCN2CCOCC2)NC)nn(C)c1CC
InChIInChI=1S/C39H49ClFN5O4/c1-7-30(40)34(35-32(8-2)45(6)44-38(35)31(42-5)17-18-46-19-22-48-23-20-46)36-25(4)28(37(43-36)39(47)49-9-3)13-11-21-50-33-14-10-12-26-24-27(41)15-16-29(26)33/h7,10,12,14-16,24,31,42-43H,1,8-9,11,13,17-23H2,2-6H3/b34-30+
InChIKeyJVRNXILGVGDZRG-VBMGMRCRSA-N
XLogP7.27
TPSA93.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.30
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylate
CID 175967992
ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 175755587
ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
CID 142591813
ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
CID 142591962
ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
CID 157346613
ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate
CID 142591968
ethyl 7-[3-[1-[3-chloropropylsulfonyl(methyl)amino]-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 142591687
19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591896
ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 175793274
ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 142591671
ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate
CID 155725316
ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 166152664

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate (CID 166754079) is ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate is C=C/C(Cl)=C(\c1[nH]c(C(=O)OCC)c(CCCOc2cccc3cc(F)ccc23)c1C)c1c(C(CCN2CCOCC2)NC)nn(C)c1CC.
What is the InChIKey of ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is JVRNXILGVGDZRG-VBMGMRCRSA-N. The full InChI is InChI=1S/C39H49ClFN5O4/c1-7-30(40)34(35-32(8-2)45(6)44-38(35)31(42-5)17-18-46-19-22-48-23-20-46)36-25(4)28(37(43-36)39(47)49-9-3)13-11-21-50-33-14-10-12-26-24-27(41)15-16-29(26)33/h7,10,12,14-16,24,31,42-43H,1,8-9,11,13,17-23H2,2-6H3/b34-30+.
What are the key properties of ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 706.30 g/mol, XLogP of 7.27, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1E)-2-chloro-1-[5-ethyl-1-methyl-3-[1-(methylamino)-3-morpholin-4-ylpropyl]pyrazol-4-yl]buta-1,3-dienyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166754079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).