3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C21H19F2N3OS — CID 67029710

IUPAC3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NCCc1cccs1)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C21H19F2N3OS/c22-14-5-6-17(16(23)11-14)26-20-13-4-3-12(10-13)18(20)19(25-26)21(27)24-8-7-15-2-1-9-28-15/h1-2,5-6,9,11-13H,3-4,7-8,10H2,(H,24,27)
InChIKeyILBLJCKEDLOEMU-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.55
Rot. Bonds5

About 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 67029710) has the molecular formula C21H19F2N3OS and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID67029710
Molecular FormulaC21H19F2N3OS
Molecular Weight399.47 g/mol
Exact Mass399.12
IUPAC Name3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NCCc1cccs1)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C21H19F2N3OS/c22-14-5-6-17(16(23)11-14)26-20-13-4-3-12(10-13)18(20)19(25-26)21(27)24-8-7-15-2-1-9-28-15/h1-2,5-6,9,11-13H,3-4,7-8,10H2,(H,24,27)
InChIKeyILBLJCKEDLOEMU-UHFFFAOYSA-N
XLogP4.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 67029710) is 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is O=C(NCCc1cccs1)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is ILBLJCKEDLOEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3OS/c22-14-5-6-17(16(23)11-14)26-20-13-4-3-12(10-13)18(20)19(25-26)21(27)24-8-7-15-2-1-9-28-15/h1-2,5-6,9,11-13H,3-4,7-8,10H2,(H,24,27).
What are the key properties of 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-(2-thiophen-2-ylethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 67029710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).