2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol

C32H30Cl2F4N4O2 — CID 169264748

IUPAC2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
SMILESCOc1cc(/C=N/CC(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C32H30Cl2F4N4O2/c1-32(2,43)22-13-24(42-30(28(22)36)20-9-10-23(35)27(34)26(20)33)21(18-7-5-4-6-8-18)16-40-14-17-11-19(15-41-31(37)38)29(39)25(12-17)44-3/h4-7,9-15,18,21,31,43H,8,16,39H2,1-3H3/b40-14+,41-15+
InChIKeyBYXWIQKIJDMHNA-AIQTUGPHSA-N
MW649.52 g/mol
LogP8.13
Rot. Bonds10

About 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol

2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol (PubChem CID 169264748) has the molecular formula C32H30Cl2F4N4O2 and a molecular weight of 649.52 g/mol. Its IUPAC name is 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
PubChem CID169264748
Molecular FormulaC32H30Cl2F4N4O2
Molecular Weight649.52 g/mol
Exact Mass648.17
IUPAC Name2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
SMILESCOc1cc(/C=N/CC(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C32H30Cl2F4N4O2/c1-32(2,43)22-13-24(42-30(28(22)36)20-9-10-23(35)27(34)26(20)33)21(18-7-5-4-6-8-18)16-40-14-17-11-19(15-41-31(37)38)29(39)25(12-17)44-3/h4-7,9-15,18,21,31,43H,8,16,39H2,1-3H3/b40-14+,41-15+
InChIKeyBYXWIQKIJDMHNA-AIQTUGPHSA-N
XLogP8.13
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.52
LogP ≤ 58.13
H-Bond Donors ≤ 52
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline;(Z)-prop-1-en-1-amine
CID 156809919
6-[2-[1-[4-Amino-3-(3-fluoropropyliminomethyl)-5-methoxyphenyl]ethenylamino]-1-(3-fluorophenyl)ethyl]-2-(2,3-dichloro-4-methylphenyl)-4-[[ethyl(methyl)amino]methyl]pyridin-3-ol
CID 169234208
2-[6-[2-[[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]methylideneamino]-1-(5-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-fluoro-2-(2,4,5-trifluorophenyl)-4-pyridinyl]propan-2-ol
CID 169264686
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
N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide
CID 169264759
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
2-[6-[2-[[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]methylideneamino]-1-(5-fluorocyclohexa-2,4-dien-1-yl)ethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
CID 169264977
2-[6-[2-[4-amino-N-fluoro-3-(3-fluoropropyliminomethyl)-5-methoxyanilino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
CID 169265016
2-[2-(2,3-Dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol
CID 169265017
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
4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
CID 169265072
4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 169265081

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol (CID 169264748) is 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol is COc1cc(/C=N/CC(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)c(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C(F)F)c1N.
What is the InChIKey of 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol?
The InChIKey is BYXWIQKIJDMHNA-AIQTUGPHSA-N. The full InChI is InChI=1S/C32H30Cl2F4N4O2/c1-32(2,43)22-13-24(42-30(28(22)36)20-9-10-23(35)27(34)26(20)33)21(18-7-5-4-6-8-18)16-40-14-17-11-19(15-41-31(37)38)29(39)25(12-17)44-3/h4-7,9-15,18,21,31,43H,8,16,39H2,1-3H3/b40-14+,41-15+.
What are the key properties of 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol?
2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol has a molecular weight of 649.52 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 169264748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).