(2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine

C30H38F3N5 — CID 155001995

IUPAC(2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine
SMILESC=C/C=C(\C=C(/C)NC(=C)N1C(C)=C(/C=C\C(=C)C(=C)N[C@H](C)C(F)(F)F)N2CCC1C2)C1=CN=C(C)C1
InChIInChI=1S/C30H38F3N5/c1-9-10-26(27-15-20(3)34-17-27)16-21(4)35-25(8)38-23(6)29(37-14-13-28(38)18-37)12-11-19(2)22(5)36-24(7)30(31,32)33/h9-12,16-17,24,28,35-36H,1-2,5,8,13-15,18H2,3-4,6-7H3/b12-11-,21-16+,26-10+/t24-,28?/m1/s1
InChIKeyQTJPIZWVRINSDT-TUKTZVISSA-N
MW525.66 g/mol
LogP6.60
Rot. Bonds11

About (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine

(2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine (PubChem CID 155001995) has the molecular formula C30H38F3N5 and a molecular weight of 525.66 g/mol. Its IUPAC name is (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine
PubChem CID155001995
Molecular FormulaC30H38F3N5
Molecular Weight525.66 g/mol
Exact Mass525.31
IUPAC Name(2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine
SMILESC=C/C=C(\C=C(/C)NC(=C)N1C(C)=C(/C=C\C(=C)C(=C)N[C@H](C)C(F)(F)F)N2CCC1C2)C1=CN=C(C)C1
InChIInChI=1S/C30H38F3N5/c1-9-10-26(27-15-20(3)34-17-27)16-21(4)35-25(8)38-23(6)29(37-14-13-28(38)18-37)12-11-19(2)22(5)36-24(7)30(31,32)33/h9-12,16-17,24,28,35-36H,1-2,5,8,13-15,18H2,3-4,6-7H3/b12-11-,21-16+,26-10+/t24-,28?/m1/s1
InChIKeyQTJPIZWVRINSDT-TUKTZVISSA-N
XLogP6.60
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine (CID 155001995) is (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine is C=C/C=C(\C=C(/C)NC(=C)N1C(C)=C(/C=C\C(=C)C(=C)N[C@H](C)C(F)(F)F)N2CCC1C2)C1=CN=C(C)C1.
What is the InChIKey of (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine?
The InChIKey is QTJPIZWVRINSDT-TUKTZVISSA-N. The full InChI is InChI=1S/C30H38F3N5/c1-9-10-26(27-15-20(3)34-17-27)16-21(4)35-25(8)38-23(6)29(37-14-13-28(38)18-37)12-11-19(2)22(5)36-24(7)30(31,32)33/h9-12,16-17,24,28,35-36H,1-2,5,8,13-15,18H2,3-4,6-7H3/b12-11-,21-16+,26-10+/t24-,28?/m1/s1.
What are the key properties of (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine?
(2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine has a molecular weight of 525.66 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 155001995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).