2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide

C22H20F4N4O — CID 144841695

IUPAC2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide
SMILESNC(=O)CN(CC(F)F)C[C@]12c3nnc(-c4c(F)cccc4F)cc3C3CC4C3C1C42
InChIInChI=1S/C22H20F4N4O/c23-12-2-1-3-13(24)18(12)14-5-10-9-4-11-17(9)20-19(11)22(20,21(10)29-28-14)8-30(6-15(25)26)7-16(27)31/h1-3,5,9,11,15,17,19-20H,4,6-8H2,(H2,27,31)/t9?,11?,17?,19?,20?,22-/m1/s1
InChIKeyIRLXOWUYIYJVFT-IUEFTDACSA-N
MW432.42 g/mol
LogP2.70
Rot. Bonds7

About 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide

2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide (PubChem CID 144841695) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide
PubChem CID144841695
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide
SMILESNC(=O)CN(CC(F)F)C[C@]12c3nnc(-c4c(F)cccc4F)cc3C3CC4C3C1C42
InChIInChI=1S/C22H20F4N4O/c23-12-2-1-3-13(24)18(12)14-5-10-9-4-11-17(9)20-19(11)22(20,21(10)29-28-14)8-30(6-15(25)26)7-16(27)31/h1-3,5,9,11,15,17,19-20H,4,6-8H2,(H2,27,31)/t9?,11?,17?,19?,20?,22-/m1/s1
InChIKeyIRLXOWUYIYJVFT-IUEFTDACSA-N
XLogP2.70
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

5-(2,6-difluorophenyl)-11-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 123884095
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
(2R)-2-[[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanamide
CID 134262376
(2R)-2-[[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134273909
(2R)-2-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134262407
(1S,8S)-N-cyclobutyl-5-(2,6-difluorophenyl)-N,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 118044856
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
N-(2,2-difluoroethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 118045019
2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]pentanamide
CID 134262393
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-13-methyl-3,4-diazatetracyclo[8.2.1.02,7.08,11]trideca-2,4,6-trien-1-yl]oxy]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
CID 145182762
[6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate
CID 142341543
1-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]cyclopropane-1-carboxamide
CID 122683618

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide?
The IUPAC name of 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide (CID 144841695) is 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide.
What is the SMILES notation for 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide?
The canonical SMILES for 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide is NC(=O)CN(CC(F)F)C[C@]12c3nnc(-c4c(F)cccc4F)cc3C3CC4C3C1C42.
What is the InChIKey of 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide?
The InChIKey is IRLXOWUYIYJVFT-IUEFTDACSA-N. The full InChI is InChI=1S/C22H20F4N4O/c23-12-2-1-3-13(24)18(12)14-5-10-9-4-11-17(9)20-19(11)22(20,21(10)29-28-14)8-30(6-15(25)26)7-16(27)31/h1-3,5,9,11,15,17,19-20H,4,6-8H2,(H2,27,31)/t9?,11?,17?,19?,20?,22-/m1/s1.
What are the key properties of 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide?
2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide has a molecular weight of 432.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-[[(2R,8S)-11-(2,6-difluorophenyl)-12,13-diazapentacyclo[7.4.0.02,4.03,6.05,8]trideca-1(13),9,11-trien-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 144841695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).