[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid

C29H25FN4O6 — CID 67211581

IUPAC[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(C(=O)NNC(=O)O)CC4)ccc3C)cc12
InChIInChI=1S/C29H25FN4O6/c1-15-3-4-18(25(35)32-29(11-12-29)27(37)33-34-28(38)39)14-20(15)17-7-10-22-21(13-17)23(26(36)31-2)24(40-22)16-5-8-19(30)9-6-16/h3-10,13-14,34H,11-12H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39)
InChIKeyBOGURRNRBHOUSX-UHFFFAOYSA-N
MW544.54 g/mol
LogP4.14
Rot. Bonds6

About [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid

[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid (PubChem CID 67211581) has the molecular formula C29H25FN4O6 and a molecular weight of 544.54 g/mol. Its IUPAC name is [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid.

Molecular Properties

Compound Name[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid
PubChem CID67211581
Molecular FormulaC29H25FN4O6
Molecular Weight544.54 g/mol
Exact Mass544.18
IUPAC Name[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(C(=O)NNC(=O)O)CC4)ccc3C)cc12
InChIInChI=1S/C29H25FN4O6/c1-15-3-4-18(25(35)32-29(11-12-29)27(37)33-34-28(38)39)14-20(15)17-7-10-22-21(13-17)23(26(36)31-2)24(40-22)16-5-8-19(30)9-6-16/h3-10,13-14,34H,11-12H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39)
InChIKeyBOGURRNRBHOUSX-UHFFFAOYSA-N
XLogP4.14
TPSA149.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(5-phenyl-1,2,4-oxadiazol-3-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275695
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
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
N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 87409425
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 159365524
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
5-[5-[cyclopropyl(pyrimidin-4-yl)carbamoyl]-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67382502
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 59275131
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
CID 159182005

Frequently Asked Questions

What is the IUPAC name of [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid?
The IUPAC name of [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid (CID 67211581) is [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid.
What is the SMILES notation for [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid?
The canonical SMILES for [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(C(=O)NNC(=O)O)CC4)ccc3C)cc12.
What is the InChIKey of [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid?
The InChIKey is BOGURRNRBHOUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O6/c1-15-3-4-18(25(35)32-29(11-12-29)27(37)33-34-28(38)39)14-20(15)17-7-10-22-21(13-17)23(26(36)31-2)24(40-22)16-5-8-19(30)9-6-16/h3-10,13-14,34H,11-12H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39).
What are the key properties of [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid?
[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid has a molecular weight of 544.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid is sourced from PubChem (CID 67211581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).