N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide

C24H21F5N6O3 — CID 146410525

IUPACN-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(O)Nc1cc(F)c(F)c(F)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C24H21F5N6O3/c1-9-17(20(36)22(38)32-23(7-24(28,29)8-23)16-6-30-34-33-16)15-3-10-2-14(10)35(15)19(9)21(37)31-11-4-12(25)18(27)13(26)5-11/h4-6,10,14,21,31,37H,2-3,7-8H2,1H3,(H,32,38)(H,30,33,34)/t10-,14-,21?/m1/s1
InChIKeyGFEPWRQMCFUKEO-IHGGRTEBSA-N
MW536.46 g/mol
LogP3.18
Rot. Bonds7

About N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide

N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide (PubChem CID 146410525) has the molecular formula C24H21F5N6O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide
PubChem CID146410525
Molecular FormulaC24H21F5N6O3
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC NameN-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(O)Nc1cc(F)c(F)c(F)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C24H21F5N6O3/c1-9-17(20(36)22(38)32-23(7-24(28,29)8-23)16-6-30-34-33-16)15-3-10-2-14(10)35(15)19(9)21(37)31-11-4-12(25)18(27)13(26)5-11/h4-6,10,14,21,31,37H,2-3,7-8H2,1H3,(H,32,38)(H,30,33,34)/t10-,14-,21?/m1/s1
InChIKeyGFEPWRQMCFUKEO-IHGGRTEBSA-N
XLogP3.18
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide 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-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide?
The IUPAC name of N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide (CID 146410525) is N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide.
What is the SMILES notation for N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide?
The canonical SMILES for N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(O)Nc1cc(F)c(F)c(F)c1)[C@@H]1C[C@@H]1C2.
What is the InChIKey of N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide?
The InChIKey is GFEPWRQMCFUKEO-IHGGRTEBSA-N. The full InChI is InChI=1S/C24H21F5N6O3/c1-9-17(20(36)22(38)32-23(7-24(28,29)8-23)16-6-30-34-33-16)15-3-10-2-14(10)35(15)19(9)21(37)31-11-4-12(25)18(27)13(26)5-11/h4-6,10,14,21,31,37H,2-3,7-8H2,1H3,(H,32,38)(H,30,33,34)/t10-,14-,21?/m1/s1.
What are the key properties of N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide?
N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide has a molecular weight of 536.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-[(2R,4R)-9-[hydroxy-(3,4,5-trifluoroanilino)methyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]-2-oxoacetamide is sourced from PubChem (CID 146410525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).