N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide

C31H32F2N4O4 — CID 145267224

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide
SMILESCNC1(c2ccc(-c3ccc4cc(C(=O)N(C)C5(C(=O)NC6(C#N)CC6)CCC(F)(F)CC5)oc4c3)cc2)COC1
InChIInChI=1S/C31H32F2N4O4/c1-35-29(18-40-19-29)23-7-5-20(6-8-23)21-3-4-22-16-25(41-24(22)15-21)26(38)37(2)30(11-13-31(32,33)14-12-30)27(39)36-28(17-34)9-10-28/h3-8,15-16,35H,9-14,18-19H2,1-2H3,(H,36,39)
InChIKeyAAPOFUJEAPBDJO-UHFFFAOYSA-N
MW562.62 g/mol
LogP4.74
Rot. Bonds7

About N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide

N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 145267224) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID145267224
Molecular FormulaC31H32F2N4O4
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide
SMILESCNC1(c2ccc(-c3ccc4cc(C(=O)N(C)C5(C(=O)NC6(C#N)CC6)CCC(F)(F)CC5)oc4c3)cc2)COC1
InChIInChI=1S/C31H32F2N4O4/c1-35-29(18-40-19-29)23-7-5-20(6-8-23)21-3-4-22-16-25(41-24(22)15-21)26(38)37(2)30(11-13-31(32,33)14-12-30)27(39)36-28(17-34)9-10-28/h3-8,15-16,35H,9-14,18-19H2,1-2H3,(H,36,39)
InChIKeyAAPOFUJEAPBDJO-UHFFFAOYSA-N
XLogP4.74
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide (CID 145267224) is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide is CNC1(c2ccc(-c3ccc4cc(C(=O)N(C)C5(C(=O)NC6(C#N)CC6)CCC(F)(F)CC5)oc4c3)cc2)COC1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is AAPOFUJEAPBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-35-29(18-40-19-29)23-7-5-20(6-8-23)21-3-4-22-16-25(41-24(22)15-21)26(38)37(2)30(11-13-31(32,33)14-12-30)27(39)36-28(17-34)9-10-28/h3-8,15-16,35H,9-14,18-19H2,1-2H3,(H,36,39).
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide?
N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-N-methyl-6-[4-[3-(methylamino)oxetan-3-yl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 145267224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).