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

C39H40FN5O4 — CID 58472631

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-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(OCCN4CCN(C)CC4)cc3C)cc12
InChIInChI=1S/C39H40FN5O4/c1-25-22-33(48-21-20-45-18-16-44(3)17-19-45)31(37(46)43-39(13-14-39)34-6-4-5-15-42-34)24-29(25)27-9-12-32-30(23-27)35(38(47)41-2)36(49-32)26-7-10-28(40)11-8-26/h4-12,15,22-24H,13-14,16-21H2,1-3H3,(H,41,47)(H,43,46)
InChIKeyAACLMKKZWXRLMQ-UHFFFAOYSA-N
MW661.78 g/mol
LogP6.01
Rot. Bonds10

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

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 58472631) has the molecular formula C39H40FN5O4 and a molecular weight of 661.78 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID58472631
Molecular FormulaC39H40FN5O4
Molecular Weight661.78 g/mol
Exact Mass661.31
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-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(OCCN4CCN(C)CC4)cc3C)cc12
InChIInChI=1S/C39H40FN5O4/c1-25-22-33(48-21-20-45-18-16-44(3)17-19-45)31(37(46)43-39(13-14-39)34-6-4-5-15-42-34)24-29(25)27-9-12-32-30(23-27)35(38(47)41-2)36(49-32)26-7-10-28(40)11-8-26/h4-12,15,22-24H,13-14,16-21H2,1-3H3,(H,41,47)(H,43,46)
InChIKeyAACLMKKZWXRLMQ-UHFFFAOYSA-N
XLogP6.01
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 58472631) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-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-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-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(OCCN4CCN(C)CC4)cc3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is AACLMKKZWXRLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN5O4/c1-25-22-33(48-21-20-45-18-16-44(3)17-19-45)31(37(46)43-39(13-14-39)34-6-4-5-15-42-34)24-29(25)27-9-12-32-30(23-27)35(38(47)41-2)36(49-32)26-7-10-28(40)11-8-26/h4-12,15,22-24H,13-14,16-21H2,1-3H3,(H,41,47)(H,43,46).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 661.78 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).