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

C24H20ClF3N6O3 — CID 134302959

IUPAC(2R,4R)-N-(3-chloro-4-fluorophenyl)-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
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C24H20ClF3N6O3/c1-10-18(20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17)16-5-11-4-15(11)34(16)19(10)21(36)30-12-2-3-14(26)13(25)6-12/h2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)/t11-,15-/m1/s1
InChIKeySDYSJOKZPPOXPM-IAQYHMDHSA-N
MW532.91 g/mol
LogP3.70
Rot. Bonds6

About (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-fluorophenyl)-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 134302959) has the molecular formula C24H20ClF3N6O3 and a molecular weight of 532.91 g/mol. Its IUPAC name is (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-fluorophenyl)-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 CID134302959
Molecular FormulaC24H20ClF3N6O3
Molecular Weight532.91 g/mol
Exact Mass532.12
IUPAC Name(2R,4R)-N-(3-chloro-4-fluorophenyl)-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
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C24H20ClF3N6O3/c1-10-18(20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17)16-5-11-4-15(11)34(16)19(10)21(36)30-12-2-3-14(26)13(25)6-12/h2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)/t11-,15-/m1/s1
InChIKeySDYSJOKZPPOXPM-IAQYHMDHSA-N
XLogP3.70
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.91
LogP ≤ 53.70
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-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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 134302959) is (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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 Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H]1C2.
What is the InChIKey of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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 SDYSJOKZPPOXPM-IAQYHMDHSA-N. The full InChI is InChI=1S/C24H20ClF3N6O3/c1-10-18(20(35)22(37)31-23(8-24(27,28)9-23)17-7-29-33-32-17)16-5-11-4-15(11)34(16)19(10)21(36)30-12-2-3-14(26)13(25)6-12/h2-3,6-7,11,15H,4-5,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)/t11-,15-/m1/s1.
What are the key properties of (2R,4R)-N-(3-chloro-4-fluorophenyl)-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-fluorophenyl)-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 532.91 g/mol, XLogP of 3.70, 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-fluorophenyl)-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 134302959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).