4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide

C34H32Cl2F2N4O3 — CID 169264719

IUPAC4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H32Cl2F2N4O3/c1-34(2,44)25-15-27(42-32(30(25)38)23-8-5-9-26(35)29(23)36)24(18-6-4-7-21(37)13-18)17-41-33(43)19-12-20(16-40-22-10-11-22)31(39)28(14-19)45-3/h4-9,12-16,22,24,44H,10-11,17,39H2,1-3H3,(H,41,43)/b40-16+
InChIKeyIEMBWGKHDIGIBE-YQOHXEDVSA-N
MW653.56 g/mol
LogP7.30
Rot. Bonds10

About 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide

4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide (PubChem CID 169264719) has the molecular formula C34H32Cl2F2N4O3 and a molecular weight of 653.56 g/mol. Its IUPAC name is 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide
PubChem CID169264719
Molecular FormulaC34H32Cl2F2N4O3
Molecular Weight653.56 g/mol
Exact Mass652.18
IUPAC Name4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H32Cl2F2N4O3/c1-34(2,44)25-15-27(42-32(30(25)38)23-8-5-9-26(35)29(23)36)24(18-6-4-7-21(37)13-18)17-41-33(43)19-12-20(16-40-22-10-11-22)31(39)28(14-19)45-3/h4-9,12-16,22,24,44H,10-11,17,39H2,1-3H3,(H,41,43)/b40-16+
InChIKeyIEMBWGKHDIGIBE-YQOHXEDVSA-N
XLogP7.30
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.56
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[[4-[2-(2,3-Dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
CID 69181161
4-acetamido-N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 117924848
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936717
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936721
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-4-methyl-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-8-methoxyquinoline-6-carboxamide
CID 123141151
N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 123399766
4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 144796341
4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 156809968
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
CID 156896019
4-amino-3-[(Z)-2-amino-2-cyclopropylethenyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
CID 156896027
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-3-(trifluoromethyl)quinoline-6-carboxamide
CID 156896158
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxyethyl]-5-methoxybenzamide
CID 156896166

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide (CID 169264719) is 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide?
The InChIKey is IEMBWGKHDIGIBE-YQOHXEDVSA-N. The full InChI is InChI=1S/C34H32Cl2F2N4O3/c1-34(2,44)25-15-27(42-32(30(25)38)23-8-5-9-26(35)29(23)36)24(18-6-4-7-21(37)13-18)17-41-33(43)19-12-20(16-40-22-10-11-22)31(39)28(14-19)45-3/h4-9,12-16,22,24,44H,10-11,17,39H2,1-3H3,(H,41,43)/b40-16+.
What are the key properties of 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide?
4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide has a molecular weight of 653.56 g/mol, XLogP of 7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide is sourced from PubChem (CID 169264719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).