4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C36H36ClF3N4O3 — CID 169264812

IUPAC4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCCC(O)(CC)c1cc(C(CNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)c2ccccc2)nc(-c2cc(Cl)c(F)cc2F)c1F
InChIInChI=1S/C36H36ClF3N4O3/c1-4-36(46,5-2)26-16-30(44-34(32(26)40)24-15-27(37)29(39)17-28(24)38)25(20-9-7-6-8-10-20)19-43-35(45)21-13-22(18-42-23-11-12-23)33(41)31(14-21)47-3/h6-10,13-18,23,25,46H,4-5,11-12,19,41H2,1-3H3,(H,43,45)/b42-18+
InChIKeyQDDXAWOOCMOQID-HQILZYGMSA-N
MW665.16 g/mol
LogP7.56
Rot. Bonds12

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

4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 169264812) has the molecular formula C36H36ClF3N4O3 and a molecular weight of 665.16 g/mol. Its IUPAC name is 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
PubChem CID169264812
Molecular FormulaC36H36ClF3N4O3
Molecular Weight665.16 g/mol
Exact Mass664.24
IUPAC Name4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCCC(O)(CC)c1cc(C(CNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)c2ccccc2)nc(-c2cc(Cl)c(F)cc2F)c1F
InChIInChI=1S/C36H36ClF3N4O3/c1-4-36(46,5-2)26-16-30(44-34(32(26)40)24-15-27(37)29(39)17-28(24)38)25(20-9-7-6-8-10-20)19-43-35(45)21-13-22(18-42-23-11-12-23)33(41)31(14-21)47-3/h6-10,13-18,23,25,46H,4-5,11-12,19,41H2,1-3H3,(H,43,45)/b42-18+
InChIKeyQDDXAWOOCMOQID-HQILZYGMSA-N
XLogP7.56
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.16
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 168272323
4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(pyridin-2-ylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 168275408
N-[(2S)-2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
CID 156896242
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 90062279
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 117924334
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-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(methanesulfonamido)-3-methoxybenzamide
CID 117936800
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxypyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936992
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 169264812) is 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is CCC(O)(CC)c1cc(C(CNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)c2ccccc2)nc(-c2cc(Cl)c(F)cc2F)c1F.
What is the InChIKey of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The InChIKey is QDDXAWOOCMOQID-HQILZYGMSA-N. The full InChI is InChI=1S/C36H36ClF3N4O3/c1-4-36(46,5-2)26-16-30(44-34(32(26)40)24-15-27(37)29(39)17-28(24)38)25(20-9-7-6-8-10-20)19-43-35(45)21-13-22(18-42-23-11-12-23)33(41)31(14-21)47-3/h6-10,13-18,23,25,46H,4-5,11-12,19,41H2,1-3H3,(H,43,45)/b42-18+.
What are the key properties of 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 665.16 g/mol, XLogP of 7.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 169264812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).