2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C37H34FN3O5 — CID 91279194

IUPAC2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCc1cc(OCC2CCOC2)c(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1
InChIInChI=1S/C37H34FN3O5/c1-22-16-31(45-21-24-11-15-44-20-24)29(36(43)41-37(12-13-37)33-4-2-3-14-40-33)19-27(22)25-7-10-30-28(18-25)34(35(39)42)32(46-30)17-23-5-8-26(38)9-6-23/h2-10,14,16,18-19,24H,11-13,15,17,20-21H2,1H3,(H2,39,42)(H,41,43)
InChIKeyQGRCBJXULSYQFR-UHFFFAOYSA-N
MW619.69 g/mol
LogP6.47
Rot. Bonds10

About 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 91279194) has the molecular formula C37H34FN3O5 and a molecular weight of 619.69 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID91279194
Molecular FormulaC37H34FN3O5
Molecular Weight619.69 g/mol
Exact Mass619.25
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCc1cc(OCC2CCOC2)c(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1
InChIInChI=1S/C37H34FN3O5/c1-22-16-31(45-21-24-11-15-44-20-24)29(36(43)41-37(12-13-37)33-4-2-3-14-40-33)19-27(22)25-7-10-30-28(18-25)34(35(39)42)32(46-30)17-23-5-8-26(38)9-6-23/h2-10,14,16,18-19,24H,11-13,15,17,20-21H2,1H3,(H2,39,42)(H,41,43)
InChIKeyQGRCBJXULSYQFR-UHFFFAOYSA-N
XLogP6.47
TPSA116.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 91279194) is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is Cc1cc(OCC2CCOC2)c(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is QGRCBJXULSYQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3O5/c1-22-16-31(45-21-24-11-15-44-20-24)29(36(43)41-37(12-13-37)33-4-2-3-14-40-33)19-27(22)25-7-10-30-28(18-25)34(35(39)42)32(46-30)17-23-5-8-26(38)9-6-23/h2-10,14,16,18-19,24H,11-13,15,17,20-21H2,1H3,(H2,39,42)(H,41,43).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 619.69 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-4-(oxolan-3-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91279194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).