2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide

C31H33ClF4N2O4 — CID 166767864

About 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide

2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 166767864) has the molecular formula C31H33ClF4N2O4 and a molecular weight of 609.06 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 166767864
• Molecular Formula: C31H33ClF4N2O4
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.21
• IUPAC Name: 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide
• SMILES: CC(C)(O)C1CC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3C3=C(C(N)=O)C=CC(C)(OC(F)F)C3F)O2)C1
• InChI: InChI=1S/C31H33ClF4N2O4/c1-29(2,40)17-11-18(12-17)38-15-31(16-7-5-4-6-8-16)14-20-22(41-31)13-21(33)25(32)23(20)24-19(27(37)39)9-10-30(3,26(24)34)42-28(35)36/h4-10,13,17-18,26,28,38,40H,11-12,14-15H2,1-3H3,(H2,37,39)/t17?,18?,26?,30?,31-/m1/s1
• InChIKey: YYAONFRVBOHYMW-WFJIFFOESA-N
• XLogP: 5.59
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide (CID 166767864) is 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide is CC(C)(O)C1CC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3C3=C(C(N)=O)C=CC(C)(OC(F)F)C3F)O2)C1.

What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide?

The InChIKey is YYAONFRVBOHYMW-WFJIFFOESA-N. The full InChI is InChI=1S/C31H33ClF4N2O4/c1-29(2,40)17-11-18(12-17)38-15-31(16-7-5-4-6-8-16)14-20-22(41-31)13-21(33)25(32)23(20)24-19(27(37)39)9-10-30(3,26(24)34)42-28(35)36/h4-10,13,17-18,26,28,38,40H,11-12,14-15H2,1-3H3,(H2,37,39)/t17?,18?,26?,30?,31-/m1/s1.

What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide?

2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 609.06 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-5-chloro-6-fluoro-2-[[[3-(2-hydroxypropan-2-yl)cyclobutyl]amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 166767864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).