4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide

C34H33Cl2FN4O3 — CID 169264941

IUPAC4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2ccccc2)c2cc(C(C)(C)O)cc(-c3ccc(F)c(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H33Cl2FN4O3/c1-34(2,43)22-15-27(24-11-12-26(37)31(36)30(24)35)41-28(16-22)25(19-7-5-4-6-8-19)18-40-33(42)20-13-21(17-39-23-9-10-23)32(38)29(14-20)44-3/h4-8,11-17,23,25,43H,9-10,18,38H2,1-3H3,(H,40,42)/b39-17+/t25-/m0/s1
InChIKeyCTBVGKLITMKLOM-PINBSSCOSA-N
MW635.57 g/mol
LogP7.16
Rot. Bonds10

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

4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide (PubChem CID 169264941) has the molecular formula C34H33Cl2FN4O3 and a molecular weight of 635.57 g/mol. Its IUPAC name is 4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide
PubChem CID169264941
Molecular FormulaC34H33Cl2FN4O3
Molecular Weight635.57 g/mol
Exact Mass634.19
IUPAC Name4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2ccccc2)c2cc(C(C)(C)O)cc(-c3ccc(F)c(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H33Cl2FN4O3/c1-34(2,43)22-15-27(24-11-12-26(37)31(36)30(24)35)41-28(16-22)25(19-7-5-4-6-8-19)18-40-33(42)20-13-21(17-39-23-9-10-23)32(38)29(14-20)44-3/h4-8,11-17,23,25,43H,9-10,18,38H2,1-3H3,(H,40,42)/b39-17+/t25-/m0/s1
InChIKeyCTBVGKLITMKLOM-PINBSSCOSA-N
XLogP7.16
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.57
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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)-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-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
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
4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide
CID 164910561
4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 164910729
4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide
CID 164911533

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide (CID 169264941) is 4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide is COc1cc(C(=O)NC[C@@H](c2ccccc2)c2cc(C(C)(C)O)cc(-c3ccc(F)c(Cl)c3Cl)n2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide?
The InChIKey is CTBVGKLITMKLOM-PINBSSCOSA-N. The full InChI is InChI=1S/C34H33Cl2FN4O3/c1-34(2,43)22-15-27(24-11-12-26(37)31(36)30(24)35)41-28(16-22)25(19-7-5-4-6-8-19)18-40-33(42)20-13-21(17-39-23-9-10-23)32(38)29(14-20)44-3/h4-8,11-17,23,25,43H,9-10,18,38H2,1-3H3,(H,40,42)/b39-17+/t25-/m0/s1.
What are the key properties of 4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide?
4-amino-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide has a molecular weight of 635.57 g/mol, XLogP of 7.16, 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-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide is sourced from PubChem (CID 169264941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).