2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane

C41H54F3N4O2+ — CID 169264851

IUPAC2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane
SMILESC=C(NCC(/C(C)=N/C=C\C)c1cc(C(C)(C)O)c(F)c(-c2cc(C(C)C)c(F)cc2F)n1)c1cc2c(c(OC)c1)[N+](C1CC1)=C2.CC.CC
InChIInChI=1S/C37H42F3N4O2.2C2H6/c1-9-12-41-22(5)28(18-42-21(4)23-13-24-19-44(25-10-11-25)36(24)33(14-23)46-8)32-16-29(37(6,7)45)34(40)35(43-32)27-15-26(20(2)3)30(38)17-31(27)39;2*1-2/h9,12-17,19-20,25,28,42,45H,4,10-11,18H2,1-3,5-8H3;2*1-2H3/q+1;;/b12-9-,41-22+;;
InChIKeyOMICGBSDLYVOSC-SHAOTCOTSA-N
MW691.90 g/mol
LogP10.16
Rot. Bonds12

About 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane

2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane (PubChem CID 169264851) has the molecular formula C41H54F3N4O2+ and a molecular weight of 691.90 g/mol. Its IUPAC name is 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane.

Molecular Properties

Compound Name2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane
PubChem CID169264851
Molecular FormulaC41H54F3N4O2+
Molecular Weight691.90 g/mol
Exact Mass691.42
IUPAC Name2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane
SMILESC=C(NCC(/C(C)=N/C=C\C)c1cc(C(C)(C)O)c(F)c(-c2cc(C(C)C)c(F)cc2F)n1)c1cc2c(c(OC)c1)[N+](C1CC1)=C2.CC.CC
InChIInChI=1S/C37H42F3N4O2.2C2H6/c1-9-12-41-22(5)28(18-42-21(4)23-13-24-19-44(25-10-11-25)36(24)33(14-23)46-8)32-16-29(37(6,7)45)34(40)35(43-32)27-15-26(20(2)3)30(38)17-31(27)39;2*1-2/h9,12-17,19-20,25,28,42,45H,4,10-11,18H2,1-3,5-8H3;2*1-2H3/q+1;;/b12-9-,41-22+;;
InChIKeyOMICGBSDLYVOSC-SHAOTCOTSA-N
XLogP10.16
TPSA69.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.90
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane?
The IUPAC name of 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane (CID 169264851) is 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane.
What is the SMILES notation for 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane?
The canonical SMILES for 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane is C=C(NCC(/C(C)=N/C=C\C)c1cc(C(C)(C)O)c(F)c(-c2cc(C(C)C)c(F)cc2F)n1)c1cc2c(c(OC)c1)[N+](C1CC1)=C2.CC.CC.
What is the InChIKey of 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane?
The InChIKey is OMICGBSDLYVOSC-SHAOTCOTSA-N. The full InChI is InChI=1S/C37H42F3N4O2.2C2H6/c1-9-12-41-22(5)28(18-42-21(4)23-13-24-19-44(25-10-11-25)36(24)33(14-23)46-8)32-16-29(37(6,7)45)34(40)35(43-32)27-15-26(20(2)3)30(38)17-31(27)39;2*1-2/h9,12-17,19-20,25,28,42,45H,4,10-11,18H2,1-3,5-8H3;2*1-2H3/q+1;;/b12-9-,41-22+;;.
What are the key properties of 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane?
2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane has a molecular weight of 691.90 g/mol, XLogP of 10.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[1-(7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethenylamino]-3-[(Z)-prop-1-enyl]iminobutan-2-yl]-2-(2,4-difluoro-5-propan-2-ylphenyl)-3-fluoro-4-pyridinyl]propan-2-ol;ethane is sourced from PubChem (CID 169264851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).