ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate

C33H30F3N4O4+ — CID 123576726

IUPACethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate
SMILESCCOC(=O)C1=C2C(=[N+]1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C1CCC2C1
InChIInChI=1S/C33H29F3N4O4/c1-2-44-33(43)31-28-19-5-6-20(13-19)30(28)40(31)16-27(41)39-26(12-17-10-21(34)15-22(35)11-17)29-23(4-3-9-38-29)18-7-8-25(36)24(14-18)32(37)42/h3-4,7-11,14-15,19-20,26H,2,5-6,12-13,16H2,1H3,(H2-,37,39,41,42)/p+1
InChIKeyCJPRMYAVVQOMQR-UHFFFAOYSA-O
MW603.62 g/mol
LogP4.38
Rot. Bonds10

About ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate

ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate (PubChem CID 123576726) has the molecular formula C33H30F3N4O4+ and a molecular weight of 603.62 g/mol. Its IUPAC name is ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate
PubChem CID123576726
Molecular FormulaC33H30F3N4O4+
Molecular Weight603.62 g/mol
Exact Mass603.22
IUPAC Nameethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate
SMILESCCOC(=O)C1=C2C(=[N+]1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C1CCC2C1
InChIInChI=1S/C33H29F3N4O4/c1-2-44-33(43)31-28-19-5-6-20(13-19)30(28)40(31)16-27(41)39-26(12-17-10-21(34)15-22(35)11-17)29-23(4-3-9-38-29)18-7-8-25(36)24(14-18)32(37)42/h3-4,7-11,14-15,19-20,26H,2,5-6,12-13,16H2,1H3,(H2-,37,39,41,42)/p+1
InChIKeyCJPRMYAVVQOMQR-UHFFFAOYSA-O
XLogP4.38
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate?
The IUPAC name of ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate (CID 123576726) is ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate?
The canonical SMILES for ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate is CCOC(=O)C1=C2C(=[N+]1CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)C1CCC2C1.
What is the InChIKey of ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate?
The InChIKey is CJPRMYAVVQOMQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29F3N4O4/c1-2-44-33(43)31-28-19-5-6-20(13-19)30(28)40(31)16-27(41)39-26(12-17-10-21(34)15-22(35)11-17)29-23(4-3-9-38-29)18-7-8-25(36)24(14-18)32(37)42/h3-4,7-11,14-15,19-20,26H,2,5-6,12-13,16H2,1H3,(H2-,37,39,41,42)/p+1.
What are the key properties of ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate?
ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate has a molecular weight of 603.62 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]amino]-2-oxoethyl]-3-azoniatricyclo[4.2.1.02,5]nona-2,4-diene-4-carboxylate is sourced from PubChem (CID 123576726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).