(2R,4R)-N-(3-chloro-4-methylphenyl)-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

C25H23ClF2N6O3 — CID 134599006

IUPAC(2R,4R)-N-(3-chloro-4-methylphenyl)-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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)c3n2[C@@H]2C[C@@H]2C3)cc1Cl
InChIInChI=1S/C25H23ClF2N6O3/c1-11-3-4-14(7-15(11)26)30-22(36)20-12(2)19(17-6-13-5-16(13)34(17)20)21(35)23(37)31-24(9-25(27,28)10-24)18-8-29-33-32-18/h3-4,7-8,13,16H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33)/t13-,16-/m1/s1
InChIKeyPSQBPGVLUDOJNL-CZUORRHYSA-N
MW528.95 g/mol
LogP3.87
Rot. Bonds6

About (2R,4R)-N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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 (PubChem CID 134599006) has the molecular formula C25H23ClF2N6O3 and a molecular weight of 528.95 g/mol. Its IUPAC name is (2R,4R)-N-(3-chloro-4-methylphenyl)-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.

Molecular Properties

Compound Name(2R,4R)-N-(3-chloro-4-methylphenyl)-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
PubChem CID134599006
Molecular FormulaC25H23ClF2N6O3
Molecular Weight528.95 g/mol
Exact Mass528.15
IUPAC Name(2R,4R)-N-(3-chloro-4-methylphenyl)-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
SMILESCc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)c3n2[C@@H]2C[C@@H]2C3)cc1Cl
InChIInChI=1S/C25H23ClF2N6O3/c1-11-3-4-14(7-15(11)26)30-22(36)20-12(2)19(17-6-13-5-16(13)34(17)20)21(35)23(37)31-24(9-25(27,28)10-24)18-8-29-33-32-18/h3-4,7-8,13,16H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33)/t13-,16-/m1/s1
InChIKeyPSQBPGVLUDOJNL-CZUORRHYSA-N
XLogP3.87
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.95
LogP ≤ 53.87
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-chloro-4-methylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(3-chloro-4-methylphenyl)-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?
The IUPAC name of (2R,4R)-N-(3-chloro-4-methylphenyl)-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 (CID 134599006) is (2R,4R)-N-(3-chloro-4-methylphenyl)-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.
What is the SMILES notation for (2R,4R)-N-(3-chloro-4-methylphenyl)-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?
The canonical SMILES for (2R,4R)-N-(3-chloro-4-methylphenyl)-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 is Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC(F)(F)C3)c3n2[C@@H]2C[C@@H]2C3)cc1Cl.
What is the InChIKey of (2R,4R)-N-(3-chloro-4-methylphenyl)-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?
The InChIKey is PSQBPGVLUDOJNL-CZUORRHYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O3/c1-11-3-4-14(7-15(11)26)30-22(36)20-12(2)19(17-6-13-5-16(13)34(17)20)21(35)23(37)31-24(9-25(27,28)10-24)18-8-29-33-32-18/h3-4,7-8,13,16H,5-6,9-10H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33)/t13-,16-/m1/s1.
What are the key properties of (2R,4R)-N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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 has a molecular weight of 528.95 g/mol, XLogP of 3.87, 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-chloro-4-methylphenyl)-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 is sourced from PubChem (CID 134599006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).