1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H24F3N5O3 — CID 144803896

IUPAC1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES[H]/N=C/C=C(/Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1[nH]ccc1-c1ccc(F)c(N)c1
InChIInChI=1S/C30H24F3N5O3/c31-18-2-4-19(5-3-18)37-28(39)30(11-12-30)29(40)38-20-6-8-25(23(33)16-20)41-26(9-13-34)27-21(10-14-36-27)17-1-7-22(32)24(35)15-17/h1-10,13-16,34,36H,11-12,35H2,(H,37,39)(H,38,40)/b26-9+,34-13+
InChIKeyGOFDRTGGSVTRKL-NURIJZNQSA-N
MW559.55 g/mol
LogP6.11
Rot. Bonds9

About 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 144803896) has the molecular formula C30H24F3N5O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID144803896
Molecular FormulaC30H24F3N5O3
Molecular Weight559.55 g/mol
Exact Mass559.18
IUPAC Name1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES[H]/N=C/C=C(/Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1[nH]ccc1-c1ccc(F)c(N)c1
InChIInChI=1S/C30H24F3N5O3/c31-18-2-4-19(5-3-18)37-28(39)30(11-12-30)29(40)38-20-6-8-25(23(33)16-20)41-26(9-13-34)27-21(10-14-36-27)17-1-7-22(32)24(35)15-17/h1-10,13-16,34,36H,11-12,35H2,(H,37,39)(H,38,40)/b26-9+,34-13+
InChIKeyGOFDRTGGSVTRKL-NURIJZNQSA-N
XLogP6.11
TPSA133.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N'-[4-[(E)-1-[3-[3-(ethylaminomethyl)phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 144803880
1-N'-[4-[(E)-1-[3-[2-chloro-5-[(dimethylamino)methyl]phenyl]-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 144803878
4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 144803892
4-ethoxy-N-[3-fluoro-4-[(E)-3-imino-1-[3-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrrol-2-yl]prop-1-enoxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 144803906
[3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea
CID 178115555
1-N'-[4-[(1E,3E)-1-(4-ethoxy-3-methoxy-6,6-dimethylcyclohexa-1,3-dien-1-yl)hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 144556145
1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71678017
1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 145189088
1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 143536502
4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 66669817
1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 58987988
1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 171466103

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 144803896) is 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is [H]/N=C/C=C(/Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F)c1[nH]ccc1-c1ccc(F)c(N)c1.
What is the InChIKey of 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is GOFDRTGGSVTRKL-NURIJZNQSA-N. The full InChI is InChI=1S/C30H24F3N5O3/c31-18-2-4-19(5-3-18)37-28(39)30(11-12-30)29(40)38-20-6-8-25(23(33)16-20)41-26(9-13-34)27-21(10-14-36-27)17-1-7-22(32)24(35)15-17/h1-10,13-16,34,36H,11-12,35H2,(H,37,39)(H,38,40)/b26-9+,34-13+.
What are the key properties of 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 559.55 g/mol, XLogP of 6.11, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[(E)-1-[3-(3-amino-4-fluorophenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 144803896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).