methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate

C35H32FN5O6 — CID 155514266

IUPACmethyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate
SMILESCCN(C(=O)OC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1
InChIInChI=1S/C35H32FN5O6/c1-5-41(34(44)46-4)26-19-28-24(29(32(43)37-2)30(47-28)20-7-10-22(36)11-8-20)18-23(26)21-9-12-27(45-3)25(17-21)31(42)40-35(13-14-35)33-38-15-6-16-39-33/h6-12,15-19H,5,13-14H2,1-4H3,(H,37,43)(H,40,42)
InChIKeyGTXYAGIZFYSRDP-UHFFFAOYSA-N
MW637.67 g/mol
LogP6.08
Rot. Bonds9

About methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate

methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate (PubChem CID 155514266) has the molecular formula C35H32FN5O6 and a molecular weight of 637.67 g/mol. Its IUPAC name is methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate
PubChem CID155514266
Molecular FormulaC35H32FN5O6
Molecular Weight637.67 g/mol
Exact Mass637.23
IUPAC Namemethyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate
SMILESCCN(C(=O)OC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1
InChIInChI=1S/C35H32FN5O6/c1-5-41(34(44)46-4)26-19-28-24(29(32(43)37-2)30(47-28)20-7-10-22(36)11-8-20)18-23(26)21-9-12-27(45-3)25(17-21)31(42)40-35(13-14-35)33-38-15-6-16-39-33/h6-12,15-19H,5,13-14H2,1-4H3,(H,37,43)(H,40,42)
InChIKeyGTXYAGIZFYSRDP-UHFFFAOYSA-N
XLogP6.08
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate?
The IUPAC name of methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate (CID 155514266) is methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate.
What is the SMILES notation for methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate?
The canonical SMILES for methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate is CCN(C(=O)OC)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1.
What is the InChIKey of methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate?
The InChIKey is GTXYAGIZFYSRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O6/c1-5-41(34(44)46-4)26-19-28-24(29(32(43)37-2)30(47-28)20-7-10-22(36)11-8-20)18-23(26)21-9-12-27(45-3)25(17-21)31(42)40-35(13-14-35)33-38-15-6-16-39-33/h6-12,15-19H,5,13-14H2,1-4H3,(H,37,43)(H,40,42).
What are the key properties of methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate?
methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate has a molecular weight of 637.67 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-N-[2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-3-(methylcarbamoyl)-1-benzofuran-6-yl]carbamate is sourced from PubChem (CID 155514266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).