N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen

C29H31F2N3O5 — CID 145267227

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen
SMILESN#CC1(NC(=O)C2(NC(=O)c3cc4ccc(-c5ccc(OC6COC6)cc5)cc4o3)CCC(F)(F)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C29H27F2N3O5.2H2/c30-29(31)11-9-28(10-12-29,26(36)34-27(17-32)7-8-27)33-25(35)24-14-20-2-1-19(13-23(20)39-24)18-3-5-21(6-4-18)38-22-15-37-16-22;;/h1-6,13-14,22H,7-12,15-16H2,(H,33,35)(H,34,36);2*1H
InChIKeyWLZSVHGOGAARLZ-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.22
Rot. Bonds7

About N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen

N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen (PubChem CID 145267227) has the molecular formula C29H31F2N3O5 and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen
PubChem CID145267227
Molecular FormulaC29H31F2N3O5
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen
SMILESN#CC1(NC(=O)C2(NC(=O)c3cc4ccc(-c5ccc(OC6COC6)cc5)cc4o3)CCC(F)(F)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C29H27F2N3O5.2H2/c30-29(31)11-9-28(10-12-29,26(36)34-27(17-32)7-8-27)33-25(35)24-14-20-2-1-19(13-23(20)39-24)18-3-5-21(6-4-18)38-22-15-37-16-22;;/h1-6,13-14,22H,7-12,15-16H2,(H,33,35)(H,34,36);2*1H
InChIKeyWLZSVHGOGAARLZ-UHFFFAOYSA-N
XLogP5.22
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen 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-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen (CID 145267227) is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen is N#CC1(NC(=O)C2(NC(=O)c3cc4ccc(-c5ccc(OC6COC6)cc5)cc4o3)CCC(F)(F)CC2)CC1.[H][H].[H][H].
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen?
The InChIKey is WLZSVHGOGAARLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5.2H2/c30-29(31)11-9-28(10-12-29,26(36)34-27(17-32)7-8-27)33-25(35)24-14-20-2-1-19(13-23(20)39-24)18-3-5-21(6-4-18)38-22-15-37-16-22;;/h1-6,13-14,22H,7-12,15-16H2,(H,33,35)(H,34,36);2*1H.
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen?
N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen has a molecular weight of 539.58 g/mol, XLogP of 5.22, 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]-6-[4-(oxetan-3-yloxy)phenyl]-1-benzofuran-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 145267227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).