(E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile

C30H25ClF3N5O2 — CID 89017936

IUPAC(E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile
SMILESC/C=C(C#N)\C(=N/C)c1cc(C)nc2c(OCc3c(Cl)cc(C)nc3Cn3cccc(C(F)(F)F)c3=O)cccc12
InChIInChI=1S/C30H25ClF3N5O2/c1-5-19(14-35)27(36-4)21-12-17(2)38-28-20(21)8-6-10-26(28)41-16-22-24(31)13-18(3)37-25(22)15-39-11-7-9-23(29(39)40)30(32,33)34/h5-13H,15-16H2,1-4H3/b19-5-,36-27+
InChIKeyCTQXCXZKSCBZPJ-RUDSLKGKSA-N
MW580.01 g/mol
LogP6.60
Rot. Bonds7

About (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile

(E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile (PubChem CID 89017936) has the molecular formula C30H25ClF3N5O2 and a molecular weight of 580.01 g/mol. Its IUPAC name is (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile
PubChem CID89017936
Molecular FormulaC30H25ClF3N5O2
Molecular Weight580.01 g/mol
Exact Mass579.16
IUPAC Name(E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile
SMILESC/C=C(C#N)\C(=N/C)c1cc(C)nc2c(OCc3c(Cl)cc(C)nc3Cn3cccc(C(F)(F)F)c3=O)cccc12
InChIInChI=1S/C30H25ClF3N5O2/c1-5-19(14-35)27(36-4)21-12-17(2)38-28-20(21)8-6-10-26(28)41-16-22-24(31)13-18(3)37-25(22)15-39-11-7-9-23(29(39)40)30(32,33)34/h5-13H,15-16H2,1-4H3/b19-5-,36-27+
InChIKeyCTQXCXZKSCBZPJ-RUDSLKGKSA-N
XLogP6.60
TPSA93.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.01
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-[[4-(C-but-2-en-2-yl-N-methylcarbonimidoyl)-2-methylquinolin-8-yl]oxymethyl]-5-fluoro-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 91495641
N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide
CID 162585061
1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 70905376
1-[[3-[[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-chloro-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 145480924
1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 45110971
1-[[4-chloro-3-[[4-[(1E)-1-(dimethylamino)-2-fluorobuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 88952835
1-[[3-[[4-[(E)-2-chloro-1-(ethylideneamino)prop-1-enyl]-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 89018067
1-[[3-[[4-[(1E)-2-chloro-1-methylsulfanylbuta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 88952916
1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 67078057
1-[[4-chloro-3-[[4-[4-(hydroxymethyl)-1H-pyrazol-5-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
CID 25018172
1-[[4-methyl-3-[[2-methyl-4-(5-methylpyrazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 59483901
1-[[3-[[4-[C-[(E)-1-chloroprop-1-enyl]-N-methylcarbonimidoyl]-2-methylquinolin-8-yl]oxymethyl]-4-methyl-2-pyridinyl]methyl]-5-fluoropyridin-2-one
CID 88952832

Frequently Asked Questions

What is the IUPAC name of (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile?
The IUPAC name of (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile (CID 89017936) is (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile?
The canonical SMILES for (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile is C/C=C(C#N)\C(=N/C)c1cc(C)nc2c(OCc3c(Cl)cc(C)nc3Cn3cccc(C(F)(F)F)c3=O)cccc12.
What is the InChIKey of (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile?
The InChIKey is CTQXCXZKSCBZPJ-RUDSLKGKSA-N. The full InChI is InChI=1S/C30H25ClF3N5O2/c1-5-19(14-35)27(36-4)21-12-17(2)38-28-20(21)8-6-10-26(28)41-16-22-24(31)13-18(3)37-25(22)15-39-11-7-9-23(29(39)40)30(32,33)34/h5-13H,15-16H2,1-4H3/b19-5-,36-27+.
What are the key properties of (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile?
(E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile has a molecular weight of 580.01 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[C-[8-[[4-chloro-6-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N-methylcarbonimidoyl]but-2-enenitrile is sourced from PubChem (CID 89017936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).