(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

C23H20F2N6O3 — CID 134302792

IUPAC(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
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C23H20F2N6O3/c1-10-18(20(32)22(34)28-23(4-5-23)17-9-26-30-29-17)16-7-11-6-15(11)31(16)19(10)21(33)27-12-2-3-13(24)14(25)8-12/h2-3,8-9,11,15H,4-7H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,15-/m1/s1
InChIKeyCXPKJQVGONRDPH-IAQYHMDHSA-N
MW466.45 g/mol
LogP2.55
Rot. Bonds6

About (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

(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 (PubChem CID 134302792) has the molecular formula C23H20F2N6O3 and a molecular weight of 466.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134302792
Molecular FormulaC23H20F2N6O3
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name(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
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C23H20F2N6O3/c1-10-18(20(32)22(34)28-23(4-5-23)17-9-26-30-29-17)16-7-11-6-15(11)31(16)19(10)21(33)27-12-2-3-13(24)14(25)8-12/h2-3,8-9,11,15H,4-7H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,15-/m1/s1
InChIKeyCXPKJQVGONRDPH-IAQYHMDHSA-N
XLogP2.55
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
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
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
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
(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
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
N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134599097
N-(3-cyano-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285299
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)[C@@H]1C[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is CXPKJQVGONRDPH-IAQYHMDHSA-N. The full InChI is InChI=1S/C23H20F2N6O3/c1-10-18(20(32)22(34)28-23(4-5-23)17-9-26-30-29-17)16-7-11-6-15(11)31(16)19(10)21(33)27-12-2-3-13(24)14(25)8-12/h2-3,8-9,11,15H,4-7H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134302792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).