4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C35H26F2N4O3 — CID 53380355

IUPAC4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6cccnc6n5)CC4)ccc3C)c(F)c12
InChIInChI=1S/C35H26F2N4O3/c1-19-5-6-22(33(42)41-35(15-16-35)27-14-9-21-4-3-17-39-32(21)40-27)18-25(19)24-12-13-26-28(30(24)37)29(34(43)38-2)31(44-26)20-7-10-23(36)11-8-20/h3-14,17-18H,15-16H2,1-2H3,(H,38,43)(H,41,42)
InChIKeyRXYMNVJZUGDQRS-UHFFFAOYSA-N
MW588.61 g/mol
LogP7.08
Rot. Bonds6

About 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 53380355) has the molecular formula C35H26F2N4O3 and a molecular weight of 588.61 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID53380355
Molecular FormulaC35H26F2N4O3
Molecular Weight588.61 g/mol
Exact Mass588.20
IUPAC Name4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6cccnc6n5)CC4)ccc3C)c(F)c12
InChIInChI=1S/C35H26F2N4O3/c1-19-5-6-22(33(42)41-35(15-16-35)27-14-9-21-4-3-17-39-32(21)40-27)18-25(19)24-12-13-26-28(30(24)37)29(34(43)38-2)31(44-26)20-7-10-23(36)11-8-20/h3-14,17-18H,15-16H2,1-2H3,(H,38,43)(H,41,42)
InChIKeyRXYMNVJZUGDQRS-UHFFFAOYSA-N
XLogP7.08
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 53380355) is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6cccnc6n5)CC4)ccc3C)c(F)c12.
What is the InChIKey of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is RXYMNVJZUGDQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F2N4O3/c1-19-5-6-22(33(42)41-35(15-16-35)27-14-9-21-4-3-17-39-32(21)40-27)18-25(19)24-12-13-26-28(30(24)37)29(34(43)38-2)31(44-26)20-7-10-23(36)11-8-20/h3-14,17-18H,15-16H2,1-2H3,(H,38,43)(H,41,42).
What are the key properties of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 588.61 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,8-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53380355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).