ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

C34H33ClF2N6O6 — CID 167338233

IUPACethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(C2CCc3cc(-c4ccc(F)c(-c5c(F)ccc(NC(=O)c6nn(C)c(=O)n(C)c6=O)c5C)c4Cl)nc(OC)c32)C1
InChIInChI=1S/C34H33ClF2N6O6/c1-6-49-33(46)18-14-43(15-18)24-12-7-17-13-23(39-31(48-5)26(17)24)19-8-9-21(37)27(28(19)35)25-16(2)22(11-10-20(25)36)38-30(44)29-32(45)41(3)34(47)42(4)40-29/h8-11,13,18,24H,6-7,12,14-15H2,1-5H3,(H,38,44)
InChIKeyHCNKYOJAZDMQCE-UHFFFAOYSA-N
MW695.12 g/mol
LogP4.19
Rot. Bonds8

About ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (PubChem CID 167338233) has the molecular formula C34H33ClF2N6O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
PubChem CID167338233
Molecular FormulaC34H33ClF2N6O6
Molecular Weight695.12 g/mol
Exact Mass694.21
IUPAC Nameethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(C2CCc3cc(-c4ccc(F)c(-c5c(F)ccc(NC(=O)c6nn(C)c(=O)n(C)c6=O)c5C)c4Cl)nc(OC)c32)C1
InChIInChI=1S/C34H33ClF2N6O6/c1-6-49-33(46)18-14-43(15-18)24-12-7-17-13-23(39-31(48-5)26(17)24)19-8-9-21(37)27(28(19)35)25-16(2)22(11-10-20(25)36)38-30(44)29-32(45)41(3)34(47)42(4)40-29/h8-11,13,18,24H,6-7,12,14-15H2,1-5H3,(H,38,44)
InChIKeyHCNKYOJAZDMQCE-UHFFFAOYSA-N
XLogP4.19
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (CID 167338233) is ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is CCOC(=O)C1CN(C2CCc3cc(-c4ccc(F)c(-c5c(F)ccc(NC(=O)c6nn(C)c(=O)n(C)c6=O)c5C)c4Cl)nc(OC)c32)C1.
What is the InChIKey of ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The InChIKey is HCNKYOJAZDMQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF2N6O6/c1-6-49-33(46)18-14-43(15-18)24-12-7-17-13-23(39-31(48-5)26(17)24)19-8-9-21(37)27(28(19)35)25-16(2)22(11-10-20(25)36)38-30(44)29-32(45)41(3)34(47)42(4)40-29/h8-11,13,18,24H,6-7,12,14-15H2,1-5H3,(H,38,44).
What are the key properties of ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate has a molecular weight of 695.12 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is sourced from PubChem (CID 167338233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).