(E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid

C24H24F3N3O2 — CID 130330619

IUPAC(E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid
SMILESCC1Cc2c([nH]c3ncccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C24H24F3N3O2/c1-13-9-16-15-5-4-8-28-23(15)29-21(16)22(30(13)12-24(2,3)27)20-17(25)10-14(11-18(20)26)6-7-19(31)32/h4-8,10-11,13,22H,9,12H2,1-3H3,(H,28,29)(H,31,32)/b7-6+
InChIKeyKGCAVHWBIUFFJY-VOTSOKGWSA-N
MW443.47 g/mol
LogP5.02
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid (PubChem CID 130330619) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid
PubChem CID130330619
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name(E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid
SMILESCC1Cc2c([nH]c3ncccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C24H24F3N3O2/c1-13-9-16-15-5-4-8-28-23(15)29-21(16)22(30(13)12-24(2,3)27)20-17(25)10-14(11-18(20)26)6-7-19(31)32/h4-8,10-11,13,22H,9,12H2,1-3H3,(H,28,29)(H,31,32)/b7-6+
InChIKeyKGCAVHWBIUFFJY-VOTSOKGWSA-N
XLogP5.02
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid (CID 130330619) is (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid is CC1Cc2c([nH]c3ncccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid?
The InChIKey is KGCAVHWBIUFFJY-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-13-9-16-15-5-4-8-28-23(15)29-21(16)22(30(13)12-24(2,3)27)20-17(25)10-14(11-18(20)26)6-7-19(31)32/h4-8,10-11,13,22H,9,12H2,1-3H3,(H,28,29)(H,31,32)/b7-6+.
What are the key properties of (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid has a molecular weight of 443.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[5-(2-fluoro-2-methylpropyl)-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 130330619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).