(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

C24H22F4N6O3 — CID 176826753

IUPAC(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
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C24H22F4N6O3/c1-10-18(21(36)30-12-2-3-13(25)14(26)6-12)16-5-11-4-15(11)34(16)19(10)20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17/h2-3,6-7,11,15,20,35H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)/t11-,15-,20?/m1/s1
InChIKeyACRFFWFXBIDHRM-ZTJKQONFSA-N
MW518.47 g/mol
LogP3.04
Rot. Bonds6

About (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

(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 (PubChem CID 176826753) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176826753
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Name(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
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C24H22F4N6O3/c1-10-18(21(36)30-12-2-3-13(25)14(26)6-12)16-5-11-4-15(11)34(16)19(10)20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17/h2-3,6-7,11,15,20,35H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)/t11-,15-,20?/m1/s1
InChIKeyACRFFWFXBIDHRM-ZTJKQONFSA-N
XLogP3.04
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139525111
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-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
(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
N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 158459118
5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 160686497
N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 154685530
N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
CID 155082286
(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134302801

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)[C@@H]1C[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is ACRFFWFXBIDHRM-ZTJKQONFSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c1-10-18(21(36)30-12-2-3-13(25)14(26)6-12)16-5-11-4-15(11)34(16)19(10)20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17/h2-3,6-7,11,15,20,35H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)/t11-,15-,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(3,4-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 is sourced from PubChem (CID 176826753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).