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

C32H28Cl2F4N4O3 — CID 169265037

IUPAC4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C32H28Cl2F4N4O3/c1-32(2,44)22-13-24(42-29(27(22)36)20-8-5-9-23(33)26(20)34)21(16-6-4-7-19(35)11-16)15-40-30(43)17-10-18(14-41-31(37)38)28(39)25(12-17)45-3/h4-14,21,31,44H,15,39H2,1-3H3,(H,40,43)/b41-14+
InChIKeyZTDVIFYMYJJBOW-GKNFWFERSA-N
MW663.50 g/mol
LogP7.36
Rot. Bonds10

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

4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide (PubChem CID 169265037) has the molecular formula C32H28Cl2F4N4O3 and a molecular weight of 663.50 g/mol. Its IUPAC name is 4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
PubChem CID169265037
Molecular FormulaC32H28Cl2F4N4O3
Molecular Weight663.50 g/mol
Exact Mass662.15
IUPAC Name4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cccc(F)c2)c2cc(C(C)(C)O)c(F)c(-c3cccc(Cl)c3Cl)n2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C32H28Cl2F4N4O3/c1-32(2,44)22-13-24(42-29(27(22)36)20-8-5-9-23(33)26(20)34)21(16-6-4-7-19(35)11-16)15-40-30(43)17-10-18(14-41-31(37)38)28(39)25(12-17)45-3/h4-14,21,31,44H,15,39H2,1-3H3,(H,40,43)/b41-14+
InChIKeyZTDVIFYMYJJBOW-GKNFWFERSA-N
XLogP7.36
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.50
LogP ≤ 57.36
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
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-[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
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-8-methoxyquinoline-6-carboxamide
CID 134322947
N-[2-[6-(3-chloro-4-fluorophenyl)-5-formylpyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 134322998
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]pyridin-2-yl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide
CID 139444453

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide (CID 169265037) is 4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-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/C(F)F)c1N.
What is the InChIKey of 4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The InChIKey is ZTDVIFYMYJJBOW-GKNFWFERSA-N. The full InChI is InChI=1S/C32H28Cl2F4N4O3/c1-32(2,44)22-13-24(42-29(27(22)36)20-8-5-9-23(33)26(20)34)21(16-6-4-7-19(35)11-16)15-40-30(43)17-10-18(14-41-31(37)38)28(39)25(12-17)45-3/h4-14,21,31,44H,15,39H2,1-3H3,(H,40,43)/b41-14+.
What are the key properties of 4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide has a molecular weight of 663.50 g/mol, XLogP of 7.36, 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-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide is sourced from PubChem (CID 169265037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).