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

C34H33F5N4O2 — CID 169264686

IUPAC2-[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
SMILESCOc1cc(/C=N/CC(c2cc(C(C)(C)O)c(F)c(-c3cc(F)c(F)cc3F)n2)C2C=CC=C(F)C2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H33F5N4O2/c1-34(2,44)25-13-29(43-33(31(25)39)23-12-27(37)28(38)14-26(23)36)24(19-5-4-6-21(35)11-19)17-41-15-18-9-20(16-42-22-7-8-22)32(40)30(10-18)45-3/h4-6,9-10,12-16,19,22,24,44H,7-8,11,17,40H2,1-3H3/b41-15+,42-16+
InChIKeyYDHIFCOOZRAFKN-LNFQIUESSA-N
MW624.65 g/mol
LogP7.34
Rot. Bonds10

About 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

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 (PubChem CID 169264686) has the molecular formula C34H33F5N4O2 and a molecular weight of 624.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169264686
Molecular FormulaC34H33F5N4O2
Molecular Weight624.65 g/mol
Exact Mass624.25
IUPAC Name2-[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
SMILESCOc1cc(/C=N/CC(c2cc(C(C)(C)O)c(F)c(-c3cc(F)c(F)cc3F)n2)C2C=CC=C(F)C2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H33F5N4O2/c1-34(2,44)25-13-29(43-33(31(25)39)23-12-27(37)28(38)14-26(23)36)24(19-5-4-6-21(35)11-19)17-41-15-18-9-20(16-42-22-7-8-22)32(40)30(10-18)45-3/h4-6,9-10,12-16,19,22,24,44H,7-8,11,17,40H2,1-3H3/b41-15+,42-16+
InChIKeyYDHIFCOOZRAFKN-LNFQIUESSA-N
XLogP7.34
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 57.34
H-Bond Donors ≤ 52
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'}

Analyze 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 with MolForge

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Related Compounds

2-(N-ethyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxy-N-(1-pyridin-3-ylethenyl)aniline
CID 89347803
3-[1-[5-(2,4-Difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide
CID 89347906
6-(3,5-Difluorophenyl)-8-methoxy-4-(2-methylpropyl)-2-pyridin-3-yl-1,4-dihydroquinazoline
CID 123261659
5-ethyl-7-(3-fluorophenyl)-9-methoxy-2-pyridin-2-yl-3H-1-benzazepine
CID 123507676
6-(3-ethenyl-5-fluorophenyl)-8-methoxy-N,N-dimethyl-3-methylidene-2-pyridin-3-yl-4H-quinolin-4-amine
CID 123568828
N-tert-butyl-1-[5-(3,4-difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethylideneamino)phenyl]prop-2-en-1-imine
CID 123925346
N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine
CID 123975641
2-Amino-1-cyclopropyl-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]ethanol
CID 144795621
N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline
CID 156809885
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
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
2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]azetidine-1-carbaldehyde
CID 156896096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=N/CC(c2cc(C(C)(C)O)c(F)c(-c3cc(F)c(F)cc3F)n2)C2C=CC=C(F)C2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 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?
The InChIKey is YDHIFCOOZRAFKN-LNFQIUESSA-N. The full InChI is InChI=1S/C34H33F5N4O2/c1-34(2,44)25-13-29(43-33(31(25)39)23-12-27(37)28(38)14-26(23)36)24(19-5-4-6-21(35)11-19)17-41-15-18-9-20(16-42-22-7-8-22)32(40)30(10-18)45-3/h4-6,9-10,12-16,19,22,24,44H,7-8,11,17,40H2,1-3H3/b41-15+,42-16+.
What are the key properties of 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?
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 has a molecular weight of 624.65 g/mol, XLogP of 7.34, 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-(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 is sourced from PubChem (CID 169264686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).