6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide

C35H34ClFN4O6 — CID 170158460

IUPAC6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide
SMILESCC(C)C(NC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=C=O)NC(Cc1ccc(F)cc1)C(=C=O)NC(C=C=O)C[C@@H]1CCNC1=C=O
InChIInChI=1S/C35H34ClFN4O6/c1-21(2)34(41-35(46)25-14-24-15-26(36)5-8-33(24)47-20-25)32(19-45)40-29(13-22-3-6-27(37)7-4-22)31(18-44)39-28(10-12-42)16-23-9-11-38-30(23)17-43/h3-8,10,14-15,21,23,28-29,34,38-40H,9,11,13,16,20H2,1-2H3,(H,41,46)/t23-,28?,29?,34?/m0/s1
InChIKeyXHKLHYXHVKYEGJ-GAIAMHNGSA-N
MW661.13 g/mol
LogP3.09
Rot. Bonds14

About 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide

6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide (PubChem CID 170158460) has the molecular formula C35H34ClFN4O6 and a molecular weight of 661.13 g/mol. Its IUPAC name is 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide
PubChem CID170158460
Molecular FormulaC35H34ClFN4O6
Molecular Weight661.13 g/mol
Exact Mass660.22
IUPAC Name6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide
SMILESCC(C)C(NC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=C=O)NC(Cc1ccc(F)cc1)C(=C=O)NC(C=C=O)C[C@@H]1CCNC1=C=O
InChIInChI=1S/C35H34ClFN4O6/c1-21(2)34(41-35(46)25-14-24-15-26(36)5-8-33(24)47-20-25)32(19-45)40-29(13-22-3-6-27(37)7-4-22)31(18-44)39-28(10-12-42)16-23-9-11-38-30(23)17-43/h3-8,10,14-15,21,23,28-29,34,38-40H,9,11,13,16,20H2,1-2H3,(H,41,46)/t23-,28?,29?,34?/m0/s1
InChIKeyXHKLHYXHVKYEGJ-GAIAMHNGSA-N
XLogP3.09
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.13
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide with MolForge

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Related Compounds

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6-chloro-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2H-chromene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide (CID 170158460) is 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide is CC(C)C(NC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=C=O)NC(Cc1ccc(F)cc1)C(=C=O)NC(C=C=O)C[C@@H]1CCNC1=C=O.
What is the InChIKey of 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide?
The InChIKey is XHKLHYXHVKYEGJ-GAIAMHNGSA-N. The full InChI is InChI=1S/C35H34ClFN4O6/c1-21(2)34(41-35(46)25-14-24-15-26(36)5-8-33(24)47-20-25)32(19-45)40-29(13-22-3-6-27(37)7-4-22)31(18-44)39-28(10-12-42)16-23-9-11-38-30(23)17-43/h3-8,10,14-15,21,23,28-29,34,38-40H,9,11,13,16,20H2,1-2H3,(H,41,46)/t23-,28?,29?,34?/m0/s1.
What are the key properties of 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide?
6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide has a molecular weight of 661.13 g/mol, XLogP of 3.09, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[[1-(4-fluorophenyl)-4-oxo-3-[[4-oxo-1-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]but-3-en-2-yl]amino]but-3-en-2-yl]amino]-4-methyl-1-oxopent-1-en-3-yl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 170158460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).