(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

C25H24F3N5O4 — CID 166891316

IUPAC(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCNC(=O)C1(NC(=O)C(O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C25H24F3N5O4/c1-11-18(20(34)22(36)32-24(23(37)30-2)9-25(27,28)10-24)17-7-12-6-16(12)33(17)19(11)21(35)31-14-3-4-15(26)13(5-14)8-29/h3-5,12,16,20,34H,6-7,9-10H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-,20?/m1/s1
InChIKeyJOAANMQGFYKQCO-VRORWYBRSA-N
MW515.49 g/mol
LogP2.24
Rot. Bonds6

About (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 166891316) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID166891316
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCNC(=O)C1(NC(=O)C(O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C25H24F3N5O4/c1-11-18(20(34)22(36)32-24(23(37)30-2)9-25(27,28)10-24)17-7-12-6-16(12)33(17)19(11)21(35)31-14-3-4-15(26)13(5-14)8-29/h3-5,12,16,20,34H,6-7,9-10H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-,20?/m1/s1
InChIKeyJOAANMQGFYKQCO-VRORWYBRSA-N
XLogP2.24
TPSA136.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide with MolForge

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Related Compounds

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
(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
CID 176826753
(2R,4S)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
CID 134302822
(2R,4S)-N-(3-chloro-4-methylphenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide;(2R,4R)-N-(3-cyano-4-methylphenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 157370680
(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
(2R,4S)-N-(3-chloro-4-methylphenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
CID 134598990
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134302962
(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
(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
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The IUPAC name of (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 166891316) is (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The canonical SMILES for (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is CNC(=O)C1(NC(=O)C(O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.
What is the InChIKey of (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is JOAANMQGFYKQCO-VRORWYBRSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-11-18(20(34)22(36)32-24(23(37)30-2)9-25(27,28)10-24)17-7-12-6-16(12)33(17)19(11)21(35)31-14-3-4-15(26)13(5-14)8-29/h3-5,12,16,20,34H,6-7,9-10H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)/t12-,16-,20?/m1/s1.
What are the key properties of (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
(2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(3-cyano-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 166891316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).