[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

C24H18F5N3O4 — CID 168678291

IUPAC[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
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Oc3ccnc(C(F)F)c3F)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C24H18F5N3O4/c1-3-23(8-24(28,29)9-23)31-21(34)19(33)15-10(2)18(32-12-6-11(12)7-13(15)32)22(35)36-14-4-5-30-17(16(14)25)20(26)27/h1,4-5,11-12,20H,6-9H2,2H3,(H,31,34)/t11-,12-/m1/s1
InChIKeyJVCYNCCGFXSTTH-VXGBXAGGSA-N
MW507.42 g/mol
LogP3.70
Rot. Bonds6

About [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

[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 (PubChem CID 168678291) has the molecular formula C24H18F5N3O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID168678291
Molecular FormulaC24H18F5N3O4
Molecular Weight507.42 g/mol
Exact Mass507.12
IUPAC Name[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
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Oc3ccnc(C(F)F)c3F)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChIInChI=1S/C24H18F5N3O4/c1-3-23(8-24(28,29)9-23)31-21(34)19(33)15-10(2)18(32-12-6-11(12)7-13(15)32)22(35)36-14-4-5-30-17(16(14)25)20(26)27/h1,4-5,11-12,20H,6-9H2,2H3,(H,31,34)/t11-,12-/m1/s1
InChIKeyJVCYNCCGFXSTTH-VXGBXAGGSA-N
XLogP3.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-(difluoromethyl)pyridin-4-yl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
CID 146411214
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 159462803

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Oc3ccnc(C(F)F)c3F)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.
What is the InChIKey of [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?
The InChIKey is JVCYNCCGFXSTTH-VXGBXAGGSA-N. The full InChI is InChI=1S/C24H18F5N3O4/c1-3-23(8-24(28,29)9-23)31-21(34)19(33)15-10(2)18(32-12-6-11(12)7-13(15)32)22(35)36-14-4-5-30-17(16(14)25)20(26)27/h1,4-5,11-12,20H,6-9H2,2H3,(H,31,34)/t11-,12-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 507.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 168678291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).