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

C38H36FN3O5 — CID 53468026

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCC4CCOCC4)cc3C)cc12
InChIInChI=1S/C38H36FN3O5/c1-23-19-32(46-22-24-12-17-45-18-13-24)30(36(43)42-38(14-15-38)33-5-3-4-16-41-33)21-28(23)26-8-11-31-29(20-26)34(37(44)40-2)35(47-31)25-6-9-27(39)10-7-25/h3-11,16,19-21,24H,12-15,17-18,22H2,1-2H3,(H,40,44)(H,42,43)
InChIKeyFBYQYZHWHHUWHW-UHFFFAOYSA-N
MW633.72 g/mol
LogP7.19
Rot. Bonds9

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

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 53468026) has the molecular formula C38H36FN3O5 and a molecular weight of 633.72 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID53468026
Molecular FormulaC38H36FN3O5
Molecular Weight633.72 g/mol
Exact Mass633.26
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCC4CCOCC4)cc3C)cc12
InChIInChI=1S/C38H36FN3O5/c1-23-19-32(46-22-24-12-17-45-18-13-24)30(36(43)42-38(14-15-38)33-5-3-4-16-41-33)21-28(23)26-8-11-31-29(20-26)34(37(44)40-2)35(47-31)25-6-9-27(39)10-7-25/h3-11,16,19-21,24H,12-15,17-18,22H2,1-2H3,(H,40,44)(H,42,43)
InChIKeyFBYQYZHWHHUWHW-UHFFFAOYSA-N
XLogP7.19
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 53468026) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCC4CCOCC4)cc3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is FBYQYZHWHHUWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN3O5/c1-23-19-32(46-22-24-12-17-45-18-13-24)30(36(43)42-38(14-15-38)33-5-3-4-16-41-33)21-28(23)26-8-11-31-29(20-26)34(37(44)40-2)35(47-31)25-6-9-27(39)10-7-25/h3-11,16,19-21,24H,12-15,17-18,22H2,1-2H3,(H,40,44)(H,42,43).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 633.72 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(oxan-4-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53468026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).