N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide

C33H33F2N5O5 — CID 126675115

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)ccc1C(C#N)N1CCOCC1
InChIInChI=1S/C33H33F2N5O5/c1-43-27-17-22(4-5-24(27)25(19-36)40-12-14-44-15-13-40)21-2-3-23-18-28(45-26(23)16-21)29(41)38-32(8-10-33(34,35)11-9-32)30(42)39-31(20-37)6-7-31/h2-5,16-18,25H,6-15H2,1H3,(H,38,41)(H,39,42)
InChIKeyDOFDENBRQYQECL-UHFFFAOYSA-N
MW617.65 g/mol
LogP4.86
Rot. Bonds8

About N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide

N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide (PubChem CID 126675115) has the molecular formula C33H33F2N5O5 and a molecular weight of 617.65 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide
PubChem CID126675115
Molecular FormulaC33H33F2N5O5
Molecular Weight617.65 g/mol
Exact Mass617.24
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)ccc1C(C#N)N1CCOCC1
InChIInChI=1S/C33H33F2N5O5/c1-43-27-17-22(4-5-24(27)25(19-36)40-12-14-44-15-13-40)21-2-3-23-18-28(45-26(23)16-21)29(41)38-32(8-10-33(34,35)11-9-32)30(42)39-31(20-37)6-7-31/h2-5,16-18,25H,6-15H2,1H3,(H,38,41)(H,39,42)
InChIKeyDOFDENBRQYQECL-UHFFFAOYSA-N
XLogP4.86
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide (CID 126675115) is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide is COc1cc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)ccc1C(C#N)N1CCOCC1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is DOFDENBRQYQECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-43-27-17-22(4-5-24(27)25(19-36)40-12-14-44-15-13-40)21-2-3-23-18-28(45-26(23)16-21)29(41)38-32(8-10-33(34,35)11-9-32)30(42)39-31(20-37)6-7-31/h2-5,16-18,25H,6-15H2,1H3,(H,38,41)(H,39,42).
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide?
N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-[cyano(morpholin-4-yl)methyl]-3-methoxyphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126675115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).