N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide

C24H21F3N4O2 — CID 155735330

IUPACN-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(Oc3ccnc4cc(C(=C/N)/C=N/C(F)F)ccc34)c(F)c2)CC1
InChIInChI=1S/C24H21F3N4O2/c1-24(7-8-24)22(32)31-16-3-5-21(18(25)11-16)33-20-6-9-29-19-10-14(2-4-17(19)20)15(12-28)13-30-23(26)27/h2-6,9-13,23H,7-8,28H2,1H3,(H,31,32)/b15-12+,30-13+
InChIKeyUQJBVVQPPAYLKR-APYAAQRYSA-N
MW454.45 g/mol
LogP5.50
Rot. Bonds7

About N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide

N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 155735330) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide
PubChem CID155735330
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC NameN-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(Oc3ccnc4cc(C(=C/N)/C=N/C(F)F)ccc34)c(F)c2)CC1
InChIInChI=1S/C24H21F3N4O2/c1-24(7-8-24)22(32)31-16-3-5-21(18(25)11-16)33-20-6-9-29-19-10-14(2-4-17(19)20)15(12-28)13-30-23(26)27/h2-6,9-13,23H,7-8,28H2,1H3,(H,31,32)/b15-12+,30-13+
InChIKeyUQJBVVQPPAYLKR-APYAAQRYSA-N
XLogP5.50
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-N'-[4-(7-bromoquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155382114
N-[4-(6,7-dimethylquinolin-4-yl)oxy-2,5-difluorophenyl]-1-methylcyclopropane-1-carboxamide
CID 155382115
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90435587
N-[1-[[4-(6-deuteriooxy-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]cyclopropyl]-4-fluorobenzamide
CID 177115695
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
N-[3-fluoro-4-[6-methoxy-7-[5-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]pentoxy]quinolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide
CID 155184974
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 154662496
cis-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-pyridin-3-ylcyclopropane-1,2-dicarboxamide
CID 178037513
1-N'-[3-fluoro-4-[6-methoxy-7-[3-(1-methylcyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 71106026
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577
1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 46203260

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide (CID 155735330) is N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2ccc(Oc3ccnc4cc(C(=C/N)/C=N/C(F)F)ccc34)c(F)c2)CC1.
What is the InChIKey of N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is UQJBVVQPPAYLKR-APYAAQRYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-24(7-8-24)22(32)31-16-3-5-21(18(25)11-16)33-20-6-9-29-19-10-14(2-4-17(19)20)15(12-28)13-30-23(26)27/h2-6,9-13,23H,7-8,28H2,1H3,(H,31,32)/b15-12+,30-13+.
What are the key properties of N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide?
N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]quinolin-4-yl]oxy-3-fluorophenyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 155735330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).