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

C35H27FN4O3 — CID 53363666

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6ccncc6n5)CC4)ccc3C)cc12
InChIInChI=1S/C35H27FN4O3/c1-20-3-4-24(33(41)40-35(14-15-35)30-12-8-21-13-16-38-19-28(21)39-30)18-26(20)23-7-11-29-27(17-23)31(34(42)37-2)32(43-29)22-5-9-25(36)10-6-22/h3-13,16-19H,14-15H2,1-2H3,(H,37,42)(H,40,41)
InChIKeyMKCPKOUTBSNQHU-UHFFFAOYSA-N
MW570.62 g/mol
LogP6.94
Rot. Bonds6

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

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 53363666) has the molecular formula C35H27FN4O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID53363666
Molecular FormulaC35H27FN4O3
Molecular Weight570.62 g/mol
Exact Mass570.21
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6ccncc6n5)CC4)ccc3C)cc12
InChIInChI=1S/C35H27FN4O3/c1-20-3-4-24(33(41)40-35(14-15-35)30-12-8-21-13-16-38-19-28(21)39-30)18-26(20)23-7-11-29-27(17-23)31(34(42)37-2)32(43-29)22-5-9-25(36)10-6-22/h3-13,16-19H,14-15H2,1-2H3,(H,37,42)(H,40,41)
InChIKeyMKCPKOUTBSNQHU-UHFFFAOYSA-N
XLogP6.94
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 53363666) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6ccncc6n5)CC4)ccc3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is MKCPKOUTBSNQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN4O3/c1-20-3-4-24(33(41)40-35(14-15-35)30-12-8-21-13-16-38-19-28(21)39-30)18-26(20)23-7-11-29-27(17-23)31(34(42)37-2)32(43-29)22-5-9-25(36)10-6-22/h3-13,16-19H,14-15H2,1-2H3,(H,37,42)(H,40,41).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1,7-naphthyridin-2-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53363666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).