(4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide

C24H17F5N4O3 — CID 166891325

IUPAC(4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2C2C4C3[C@@H]24)CC(F)(F)C1
InChIInChI=1S/C24H17F5N4O3/c1-3-23(6-24(28,29)7-23)32-22(36)19(34)10-8(2)16(33-17(10)11-12-13(11)18(12)33)21(35)31-9-4-5-30-15(14(9)25)20(26)27/h1,4-5,11-13,18,20H,6-7H2,2H3,(H,32,36)(H,30,31,35)/t11?,12-,13?,18?/m0/s1
InChIKeyDSILQBAEAUNPRM-UCASBVRLSA-N
MW504.42 g/mol
LogP3.52
Rot. Bonds6

About (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide

(4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide (PubChem CID 166891325) has the molecular formula C24H17F5N4O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name(4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide
PubChem CID166891325
Molecular FormulaC24H17F5N4O3
Molecular Weight504.42 g/mol
Exact Mass504.12
IUPAC Name(4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2C2C4C3[C@@H]24)CC(F)(F)C1
InChIInChI=1S/C24H17F5N4O3/c1-3-23(6-24(28,29)7-23)32-22(36)19(34)10-8(2)16(33-17(10)11-12-13(11)18(12)33)21(35)31-9-4-5-30-15(14(9)25)20(26)27/h1,4-5,11-13,18,20H,6-7H2,2H3,(H,32,36)(H,30,31,35)/t11?,12-,13?,18?/m0/s1
InChIKeyDSILQBAEAUNPRM-UCASBVRLSA-N
XLogP3.52
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide with MolForge

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Related Compounds

[2-(difluoromethyl)-3-fluoro-4-pyridinyl] (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
CID 168678291
(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[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-9-carboxamide;(2R,4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;(2R,4R)-8-methyl-7-oxalo-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylic acid;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
CID 158741866
N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155625947
4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 157097908
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123178865
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 175360975
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-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-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine
CID 142295105
1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-chloro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;N-(3-chloro-4-methylphenyl)-1-[2-[[1-(dimethylcarbamoyl)-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-N-(3-fluoro-4-methylphenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide;(2R,4R)-N-[2-(1-fluoroethyl)-4-pyridinyl]-8-methyl-7-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
CID 159835878
(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
N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 166715431

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide?
The IUPAC name of (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide (CID 166891325) is (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide?
The canonical SMILES for (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(C(F)F)c3F)n3c2C2C4C3[C@@H]24)CC(F)(F)C1.
What is the InChIKey of (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide?
The InChIKey is DSILQBAEAUNPRM-UCASBVRLSA-N. The full InChI is InChI=1S/C24H17F5N4O3/c1-3-23(6-24(28,29)7-23)32-22(36)19(34)10-8(2)16(33-17(10)11-12-13(11)18(12)33)21(35)31-9-4-5-30-15(14(9)25)20(26)27/h1,4-5,11-13,18,20H,6-7H2,2H3,(H,32,36)(H,30,31,35)/t11?,12-,13?,18?/m0/s1.
What are the key properties of (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide?
(4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide has a molecular weight of 504.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 166891325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).