(2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

C23H22F3N3O4S — CID 163689320

IUPAC(2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESC=S1(=O)CC(C)(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2C[C@H]2C[C@H]23)C1
InChIInChI=1S/C23H22F3N3O4S/c1-10-17(20(30)22(32)28-23(2)8-34(3,33)9-23)16-5-11-4-15(11)29(16)19(10)21(31)27-12-6-13(24)18(26)14(25)7-12/h6-7,11,15H,3-5,8-9H2,1-2H3,(H,27,31)(H,28,32)/t11-,15-,23?,34?/m1/s1
InChIKeyJROOLLNYEBNQSB-LTQKZEJPSA-N
MW493.51 g/mol
LogP2.37
Rot. Bonds5

About (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

(2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 163689320) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name(2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID163689320
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name(2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESC=S1(=O)CC(C)(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2C[C@H]2C[C@H]23)C1
InChIInChI=1S/C23H22F3N3O4S/c1-10-17(20(30)22(32)28-23(2)8-34(3,33)9-23)16-5-11-4-15(11)29(16)19(10)21(31)27-12-6-13(24)18(26)14(25)7-12/h6-7,11,15H,3-5,8-9H2,1-2H3,(H,27,31)(H,28,32)/t11-,15-,23?,34?/m1/s1
InChIKeyJROOLLNYEBNQSB-LTQKZEJPSA-N
XLogP2.37
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
CID 134302792
7-[2-[[1-[(Z)-2-amino-1-hydrazinylethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;ethene
CID 142295175
(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
CID 139507377
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
2-[(5R)-3-[(3,4-difluorophenyl)carbamoyl]-2,5,6-trimethyl-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetic acid
CID 142295211
(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
CID 157281151
1-[(4R)-9-acetyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl]propane-1,2-dione
CID 163960727
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(5R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(5S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 159909727
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2,5-dimethyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285240
N-(3-fluorophenyl)-2-methyl-1-[2-[(1-methylcyclopropyl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134303099
N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285223
(2R,4R)-N-(3-chloro-4-methylphenyl)-8-methyl-7-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-(3-cyano-4-methylphenyl)-8-methyl-7-[2-[(3-methyl-1,1-dioxothietan-3-yl)amino]-2-oxoacetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[1-(1,3,4-thiadiazol-2-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;2-methyl-N-(3-methylphenyl)-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide;2-methyl-N-(4-methylphenyl)-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 160827661

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The IUPAC name of (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 163689320) is (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The canonical SMILES for (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is C=S1(=O)CC(C)(NC(=O)C(=O)c2c(C)c(C(=O)Nc3cc(F)c(F)c(F)c3)n3c2C[C@H]2C[C@H]23)C1.
What is the InChIKey of (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is JROOLLNYEBNQSB-LTQKZEJPSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-10-17(20(30)22(32)28-23(2)8-34(3,33)9-23)16-5-11-4-15(11)29(16)19(10)21(31)27-12-6-13(24)18(26)14(25)7-12/h6-7,11,15H,3-5,8-9H2,1-2H3,(H,27,31)(H,28,32)/t11-,15-,23?,34?/m1/s1.
What are the key properties of (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
(2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-8-methyl-7-[2-[(3-methyl-1-methylidene-1-oxothietan-3-yl)amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 163689320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).