5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H28F3N5O5S — CID 155537239

IUPAC5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(F)c(F)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
InChIInChI=1S/C33H28F3N5O5S/c1-4-41(47(3,44)45)25-17-26-22(27(31(43)37-2)29(46-26)18-6-8-20(34)9-7-18)16-21(25)19-14-23(28(36)24(35)15-19)30(42)40-33(10-11-33)32-38-12-5-13-39-32/h5-9,12-17H,4,10-11H2,1-3H3,(H,37,43)(H,40,42)
InChIKeyHWHRKUXLDXFZKY-UHFFFAOYSA-N
MW663.68 g/mol
LogP5.54
Rot. Bonds9

About 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 155537239) has the molecular formula C33H28F3N5O5S and a molecular weight of 663.68 g/mol. Its IUPAC name is 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID155537239
Molecular FormulaC33H28F3N5O5S
Molecular Weight663.68 g/mol
Exact Mass663.18
IUPAC Name5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(F)c(F)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
InChIInChI=1S/C33H28F3N5O5S/c1-4-41(47(3,44)45)25-17-26-22(27(31(43)37-2)29(46-26)18-6-8-20(34)9-7-18)16-21(25)19-14-23(28(36)24(35)15-19)30(42)40-33(10-11-33)32-38-12-5-13-39-32/h5-9,12-17H,4,10-11H2,1-3H3,(H,37,43)(H,40,42)
InChIKeyHWHRKUXLDXFZKY-UHFFFAOYSA-N
XLogP5.54
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.68
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 155537239) is 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(F)c(F)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O.
What is the InChIKey of 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is HWHRKUXLDXFZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O5S/c1-4-41(47(3,44)45)25-17-26-22(27(31(43)37-2)29(46-26)18-6-8-20(34)9-7-18)16-21(25)19-14-23(28(36)24(35)15-19)30(42)40-33(10-11-33)32-38-12-5-13-39-32/h5-9,12-17H,4,10-11H2,1-3H3,(H,37,43)(H,40,42).
What are the key properties of 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 663.68 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-difluoro-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 155537239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).