(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide

C33H32F5N5O5 — CID 146347799

IUPAC(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)CC(F)(F)F)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C33H32F5N5O5/c1-42(2)29(45)11-4-3-8-25(40-28(44)17-33(36,37)38)31(46)41-26-9-6-14-43(32(26)47)18-23-15-20-7-5-10-27(30(20)39-23)48-19-21-12-13-22(34)16-24(21)35/h4-7,9-16,25,39H,3,8,17-19H2,1-2H3,(H,40,44)(H,41,46)/b11-4+/t25-/m0/s1
InChIKeyBPZKMOCTWZABCQ-VVCKJVIVSA-N
MW673.64 g/mol
LogP5.04
Rot. Bonds13

About (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide

(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide (PubChem CID 146347799) has the molecular formula C33H32F5N5O5 and a molecular weight of 673.64 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
PubChem CID146347799
Molecular FormulaC33H32F5N5O5
Molecular Weight673.64 g/mol
Exact Mass673.23
IUPAC Name(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)CC(F)(F)F)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C33H32F5N5O5/c1-42(2)29(45)11-4-3-8-25(40-28(44)17-33(36,37)38)31(46)41-26-9-6-14-43(32(26)47)18-23-15-20-7-5-10-27(30(20)39-23)48-19-21-12-13-22(34)16-24(21)35/h4-7,9-16,25,39H,3,8,17-19H2,1-2H3,(H,40,44)(H,41,46)/b11-4+/t25-/m0/s1
InChIKeyBPZKMOCTWZABCQ-VVCKJVIVSA-N
XLogP5.04
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.64
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The IUPAC name of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide (CID 146347799) is (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide.
What is the SMILES notation for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The canonical SMILES for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide is CN(C)C(=O)/C=C/CC[C@H](NC(=O)CC(F)(F)F)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
The InChIKey is BPZKMOCTWZABCQ-VVCKJVIVSA-N. The full InChI is InChI=1S/C33H32F5N5O5/c1-42(2)29(45)11-4-3-8-25(40-28(44)17-33(36,37)38)31(46)41-26-9-6-14-43(32(26)47)18-23-15-20-7-5-10-27(30(20)39-23)48-19-21-12-13-22(34)16-24(21)35/h4-7,9-16,25,39H,3,8,17-19H2,1-2H3,(H,40,44)(H,41,46)/b11-4+/t25-/m0/s1.
What are the key properties of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide?
(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide has a molecular weight of 673.64 g/mol, XLogP of 5.04, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-(3,3,3-trifluoropropanoylamino)hept-2-enediamide is sourced from PubChem (CID 146347799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).