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

C23H18F2N2O5 — CID 146411214

IUPAC[2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESC#CC1(OC(=O)C(=O)c2c(C)c(C(=O)Oc3ccnc(C(F)F)c3)n3c2C[C@H]2C[C@H]23)CC1
InChIInChI=1S/C23H18F2N2O5/c1-3-23(5-6-23)32-22(30)19(28)17-11(2)18(27-15-8-12(15)9-16(17)27)21(29)31-13-4-7-26-14(10-13)20(24)25/h1,4,7,10,12,15,20H,5-6,8-9H2,2H3/t12-,15-/m1/s1
InChIKeyHJLDDBPKTYWNAW-IUODEOHRSA-N
MW440.40 g/mol
LogP3.36
Rot. Bonds6

About [2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

[2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 146411214) has the molecular formula C23H18F2N2O5 and a molecular weight of 440.40 g/mol. Its IUPAC name is [2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

Compound Name[2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID146411214
Molecular FormulaC23H18F2N2O5
Molecular Weight440.40 g/mol
Exact Mass440.12
IUPAC Name[2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILESC#CC1(OC(=O)C(=O)c2c(C)c(C(=O)Oc3ccnc(C(F)F)c3)n3c2C[C@H]2C[C@H]23)CC1
InChIInChI=1S/C23H18F2N2O5/c1-3-23(5-6-23)32-22(30)19(28)17-11(2)18(27-15-8-12(15)9-16(17)27)21(29)31-13-4-7-26-14(10-13)20(24)25/h1,4,7,10,12,15,20H,5-6,8-9H2,2H3/t12-,15-/m1/s1
InChIKeyHJLDDBPKTYWNAW-IUODEOHRSA-N
XLogP3.36
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The IUPAC name of [2-(difluoromethyl)-4-pyridinyl] (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) is [2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-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)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The canonical SMILES for [2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is C#CC1(OC(=O)C(=O)c2c(C)c(C(=O)Oc3ccnc(C(F)F)c3)n3c2C[C@H]2C[C@H]23)CC1.
What is the InChIKey of [2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is HJLDDBPKTYWNAW-IUODEOHRSA-N. The full InChI is InChI=1S/C23H18F2N2O5/c1-3-23(5-6-23)32-22(30)19(28)17-11(2)18(27-15-8-12(15)9-16(17)27)21(29)31-13-4-7-26-14(10-13)20(24)25/h1,4,7,10,12,15,20H,5-6,8-9H2,2H3/t12-,15-/m1/s1.
What are the key properties of [2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
[2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 440.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-4-pyridinyl] (2R,4R)-7-[2-(1-ethynylcyclopropyl)oxy-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 146411214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).