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

C38H31FN4O4 — CID 58472652

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCc4ccccn4)cc3C)cc12
InChIInChI=1S/C38H31FN4O4/c1-23-19-32(46-22-27-7-3-5-17-41-27)30(36(44)43-38(15-16-38)33-8-4-6-18-42-33)21-28(23)25-11-14-31-29(20-25)34(37(45)40-2)35(47-31)24-9-12-26(39)13-10-24/h3-14,17-21H,15-16,22H2,1-2H3,(H,40,45)(H,43,44)
InChIKeyLCCFJNAAVNIVPX-UHFFFAOYSA-N
MW626.69 g/mol
LogP7.36
Rot. Bonds9

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

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 58472652) has the molecular formula C38H31FN4O4 and a molecular weight of 626.69 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide
PubChem CID58472652
Molecular FormulaC38H31FN4O4
Molecular Weight626.69 g/mol
Exact Mass626.23
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCc4ccccn4)cc3C)cc12
InChIInChI=1S/C38H31FN4O4/c1-23-19-32(46-22-27-7-3-5-17-41-27)30(36(44)43-38(15-16-38)33-8-4-6-18-42-33)21-28(23)25-11-14-31-29(20-25)34(37(45)40-2)35(47-31)24-9-12-26(39)13-10-24/h3-14,17-21H,15-16,22H2,1-2H3,(H,40,45)(H,43,44)
InChIKeyLCCFJNAAVNIVPX-UHFFFAOYSA-N
XLogP7.36
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 57.36
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-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide (CID 58472652) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)c(OCc4ccccn4)cc3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is LCCFJNAAVNIVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN4O4/c1-23-19-32(46-22-27-7-3-5-17-41-27)30(36(44)43-38(15-16-38)33-8-4-6-18-42-33)21-28(23)25-11-14-31-29(20-25)34(37(45)40-2)35(47-31)24-9-12-26(39)13-10-24/h3-14,17-21H,15-16,22H2,1-2H3,(H,40,45)(H,43,44).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 7.36, 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-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-2-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).