4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C34H33Cl3N4O3 — CID 169265007

IUPAC4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccccc2)c2cc(C(C)(C)O)c(Cl)c(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H33Cl3N4O3/c1-34(2,43)25-16-27(41-32(30(25)37)23-10-7-11-26(35)29(23)36)24(19-8-5-4-6-9-19)18-40-33(42)20-14-21(17-39-22-12-13-22)31(38)28(15-20)44-3/h4-11,14-17,22,24,43H,12-13,18,38H2,1-3H3,(H,40,42)/b39-17+
InChIKeyIMXYOJNVJZMLFL-HZTVMEOHSA-N
MW652.02 g/mol
LogP7.67
Rot. Bonds10

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

4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 169265007) has the molecular formula C34H33Cl3N4O3 and a molecular weight of 652.02 g/mol. Its IUPAC name is 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
PubChem CID169265007
Molecular FormulaC34H33Cl3N4O3
Molecular Weight652.02 g/mol
Exact Mass650.16
IUPAC Name4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccccc2)c2cc(C(C)(C)O)c(Cl)c(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H33Cl3N4O3/c1-34(2,43)25-16-27(41-32(30(25)37)23-10-7-11-26(35)29(23)36)24(19-8-5-4-6-9-19)18-40-33(42)20-14-21(17-39-22-12-13-22)31(38)28(15-20)44-3/h4-11,14-17,22,24,43H,12-13,18,38H2,1-3H3,(H,40,42)/b39-17+
InChIKeyIMXYOJNVJZMLFL-HZTVMEOHSA-N
XLogP7.67
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.02
LogP ≤ 57.67
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'}

Analyze 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide with MolForge

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Related Compounds

4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide
CID 169264829
6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide
CID 169265015
4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 164910558
6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 169264848
(3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 176826482
(3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169241013
N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
CID 166807792
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169233954
4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane
CID 169265034
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 176826477
4-amino-N-[2-[7-(4-chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide;formaldehyde;methanamine
CID 169241223
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911127

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 169265007) is 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is COc1cc(C(=O)NCC(c2ccccc2)c2cc(C(C)(C)O)c(Cl)c(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The InChIKey is IMXYOJNVJZMLFL-HZTVMEOHSA-N. The full InChI is InChI=1S/C34H33Cl3N4O3/c1-34(2,43)25-16-27(41-32(30(25)37)23-10-7-11-26(35)29(23)36)24(19-8-5-4-6-9-19)18-40-33(42)20-14-21(17-39-22-12-13-22)31(38)28(15-20)44-3/h4-11,14-17,22,24,43H,12-13,18,38H2,1-3H3,(H,40,42)/b39-17+.
What are the key properties of 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 652.02 g/mol, XLogP of 7.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[5-chloro-6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 169265007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).