5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C37H30FN5O6 — CID 53380665

IUPAC5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6ccncc6n5)CC4)c(OC)cc3OCC(N)=O)cc12
InChIInChI=1S/C37H30FN5O6/c1-40-36(46)33-25-15-22(5-9-28(25)49-34(33)21-3-7-23(38)8-4-21)24-16-26(29(47-2)17-30(24)48-19-32(39)44)35(45)43-37(12-13-37)31-10-6-20-11-14-41-18-27(20)42-31/h3-11,14-18H,12-13,19H2,1-2H3,(H2,39,44)(H,40,46)(H,43,45)
InChIKeyDODKVWTYKYIFKH-UHFFFAOYSA-N
MW659.67 g/mol
LogP5.50
Rot. Bonds10

About 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 53380665) has the molecular formula C37H30FN5O6 and a molecular weight of 659.67 g/mol. Its IUPAC name is 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID53380665
Molecular FormulaC37H30FN5O6
Molecular Weight659.67 g/mol
Exact Mass659.22
IUPAC Name5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6ccncc6n5)CC4)c(OC)cc3OCC(N)=O)cc12
InChIInChI=1S/C37H30FN5O6/c1-40-36(46)33-25-15-22(5-9-28(25)49-34(33)21-3-7-23(38)8-4-21)24-16-26(29(47-2)17-30(24)48-19-32(39)44)35(45)43-37(12-13-37)31-10-6-20-11-14-41-18-27(20)42-31/h3-11,14-18H,12-13,19H2,1-2H3,(H2,39,44)(H,40,46)(H,43,45)
InChIKeyDODKVWTYKYIFKH-UHFFFAOYSA-N
XLogP5.50
TPSA158.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275469
2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 53468028
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-4-(pyrazin-2-ylmethoxy)-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472485
5-[4-cyclobutyloxy-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472870
5-[4-(2-amino-2-oxoethoxy)-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
CID 91277140
2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)carbamoyl]cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59505161
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[(3-pyridin-2-yloxetan-3-yl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 57381863
5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472494
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122522134
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 88915632
2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
CID 91093316
2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 90816257

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 53380665) is 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6ccncc6n5)CC4)c(OC)cc3OCC(N)=O)cc12.
What is the InChIKey of 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is DODKVWTYKYIFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN5O6/c1-40-36(46)33-25-15-22(5-9-28(25)49-34(33)21-3-7-23(38)8-4-21)24-16-26(29(47-2)17-30(24)48-19-32(39)44)35(45)43-37(12-13-37)31-10-6-20-11-14-41-18-27(20)42-31/h3-11,14-18H,12-13,19H2,1-2H3,(H2,39,44)(H,40,46)(H,43,45).
What are the key properties of 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 659.67 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53380665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).