N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide

C26H27F3N4O2S — CID 156797571

IUPACN-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NC[C@H](C)Nc1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(CCCC)cc13)SCC2
InChIInChI=1S/C26H27F3N4O2S/c1-4-5-6-16-11-19-22-23(21(16)18-8-7-17(28)12-20(18)29)36-10-9-33(22)26(35)32-24(19)31-14(2)13-30-25(34)15(3)27/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,30,34)(H,31,32,35)/t14-/m0/s1
InChIKeyDJUUTNXZGOFTMJ-AWEZNQCLSA-N
MW516.59 g/mol
LogP5.19
Rot. Bonds9

About N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide

N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide (PubChem CID 156797571) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide
PubChem CID156797571
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC NameN-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NC[C@H](C)Nc1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(CCCC)cc13)SCC2
InChIInChI=1S/C26H27F3N4O2S/c1-4-5-6-16-11-19-22-23(21(16)18-8-7-17(28)12-20(18)29)36-10-9-33(22)26(35)32-24(19)31-14(2)13-30-25(34)15(3)27/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,30,34)(H,31,32,35)/t14-/m0/s1
InChIKeyDJUUTNXZGOFTMJ-AWEZNQCLSA-N
XLogP5.19
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide (CID 156797571) is N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NC[C@H](C)Nc1nc(=O)n2c3c(c(-c4ccc(F)cc4F)c(CCCC)cc13)SCC2.
What is the InChIKey of N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide?
The InChIKey is DJUUTNXZGOFTMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-4-5-6-16-11-19-22-23(21(16)18-8-7-17(28)12-20(18)29)36-10-9-33(22)26(35)32-24(19)31-14(2)13-30-25(34)15(3)27/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,30,34)(H,31,32,35)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide?
N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide has a molecular weight of 516.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 156797571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).