N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

C22H23F2N5O2 — CID 55554901

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCNC(=O)C(NC(=O)c1cc(C)nc2c1nc1n2CCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N5O2/c1-12-10-14(19-20(26-12)29-9-5-3-4-6-17(29)27-19)21(30)28-18(22(31)25-2)13-7-8-15(23)16(24)11-13/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,25,31)(H,28,30)
InChIKeyUAZLTENFZOJSOM-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.96
Rot. Bonds4

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (PubChem CID 55554901) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
PubChem CID55554901
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCNC(=O)C(NC(=O)c1cc(C)nc2c1nc1n2CCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N5O2/c1-12-10-14(19-20(26-12)29-9-5-3-4-6-17(29)27-19)21(30)28-18(22(31)25-2)13-7-8-15(23)16(24)11-13/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,25,31)(H,28,30)
InChIKeyUAZLTENFZOJSOM-UHFFFAOYSA-N
XLogP2.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide 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 N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (CID 55554901) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is CNC(=O)C(NC(=O)c1cc(C)nc2c1nc1n2CCCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The InChIKey is UAZLTENFZOJSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-12-10-14(19-20(26-12)29-9-5-3-4-6-17(29)27-19)21(30)28-18(22(31)25-2)13-7-8-15(23)16(24)11-13/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,25,31)(H,28,30).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 55554901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).