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

C33H32ClF5N4O2 — CID 169265016

IUPAC2-[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
SMILESCOc1cc(N(F)CC(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/CCCF)c1N
InChIInChI=1S/C33H32ClF5N4O2/c1-33(2,44)24-15-28(42-32(30(24)38)22-14-25(34)27(37)16-26(22)36)23(19-8-5-4-6-9-19)18-43(39)21-12-20(17-41-11-7-10-35)31(40)29(13-21)45-3/h4-6,8-9,12-17,23,44H,7,10-11,18,40H2,1-3H3/b41-17+
InChIKeyBYTRPJDHWUUOBK-PORAZQCPSA-N
MW647.09 g/mol
LogP7.94
Rot. Bonds12

About 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

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 (PubChem CID 169265016) has the molecular formula C33H32ClF5N4O2 and a molecular weight of 647.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169265016
Molecular FormulaC33H32ClF5N4O2
Molecular Weight647.09 g/mol
Exact Mass646.21
IUPAC Name2-[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
SMILESCOc1cc(N(F)CC(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/CCCF)c1N
InChIInChI=1S/C33H32ClF5N4O2/c1-33(2,44)24-15-28(42-32(30(24)38)22-14-25(34)27(37)16-26(22)36)23(19-8-5-4-6-9-19)18-43(39)21-12-20(17-41-11-7-10-35)31(40)29(13-21)45-3/h4-6,8-9,12-17,23,44H,7,10-11,18,40H2,1-3H3/b41-17+
InChIKeyBYTRPJDHWUUOBK-PORAZQCPSA-N
XLogP7.94
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline
CID 169234018
1-[6-[1-[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyanilino]pentan-2-yl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carbonitrile
CID 169265065
N-[2-[6-[2-[2-[4-amino-3-[(E)-1-fluoroethyliminomethyl]-5-methoxyphenyl]propylamino]-1-phenylethyl]-2-(2-chloro-3,4-difluorophenyl)-3-methyl-4-pyridinyl]propyl]hydroxylamine
CID 172357648
4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane
CID 169234017
N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline
CID 169265009
Potassium [4-amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]-[2-[6-(5-chloro-2,4-difluorophenyl)-4-(1-cyanocyclopropyl)-5-fluoro-2-pyridinyl]pentyl]azanide
CID 169265064
N-[2-[6-[2-[2-[4-amino-3-[(E)-1-fluoroethyliminomethyl]-5-methoxyphenyl]propylamino]-1-phenylethyl]-2-(2-chloro-3,4-difluorophenyl)-3-methyl-4-pyridinyl]propyl]hydroxylamine;ethane
CID 172357647

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N(F)CC(c2ccccc2)c2cc(C(C)(C)O)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/CCCF)c1N.
What is the InChIKey of 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?
The InChIKey is BYTRPJDHWUUOBK-PORAZQCPSA-N. The full InChI is InChI=1S/C33H32ClF5N4O2/c1-33(2,44)24-15-28(42-32(30(24)38)22-14-25(34)27(37)16-26(22)36)23(19-8-5-4-6-9-19)18-43(39)21-12-20(17-41-11-7-10-35)31(40)29(13-21)45-3/h4-6,8-9,12-17,23,44H,7,10-11,18,40H2,1-3H3/b41-17+.
What are the key properties of 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?
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 has a molecular weight of 647.09 g/mol, XLogP of 7.94, 12 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-N-fluoro-3-(3-fluoropropyliminomethyl)-5-methoxyanilino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 169265016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).