4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide

C29H30ClF2N3O4 — CID 156855884

IUPAC4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
SMILESCOc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C29H30ClF2N3O4/c1-28(37)10-8-17(9-11-28)35-15-29(16-6-4-3-5-7-16)13-18-21(39-29)12-20(31)24(30)22(18)23-19(26(33)36)14-34-27(38-2)25(23)32/h3-7,12,14,17,35,37H,8-11,13,15H2,1-2H3,(H2,33,36)/t17?,28?,29-/m1/s1
InChIKeyQCWTXOWQWAQYBY-YWYJHBEMSA-N
MW558.03 g/mol
LogP4.90
Rot. Bonds7

About 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide

4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide (PubChem CID 156855884) has the molecular formula C29H30ClF2N3O4 and a molecular weight of 558.03 g/mol. Its IUPAC name is 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
PubChem CID156855884
Molecular FormulaC29H30ClF2N3O4
Molecular Weight558.03 g/mol
Exact Mass557.19
IUPAC Name4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
SMILESCOc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)c1F
InChIInChI=1S/C29H30ClF2N3O4/c1-28(37)10-8-17(9-11-28)35-15-29(16-6-4-3-5-7-16)13-18-21(39-29)12-20(31)24(30)22(18)23-19(26(33)36)14-34-27(38-2)25(23)32/h3-7,12,14,17,35,37H,8-11,13,15H2,1-2H3,(H2,33,36)/t17?,28?,29-/m1/s1
InChIKeyQCWTXOWQWAQYBY-YWYJHBEMSA-N
XLogP4.90
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.03
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The IUPAC name of 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide (CID 156855884) is 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The canonical SMILES for 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide is COc1ncc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C[C@@](CNC2CCC(C)(O)CC2)(c2ccccc2)O3)c1F.
What is the InChIKey of 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
The InChIKey is QCWTXOWQWAQYBY-YWYJHBEMSA-N. The full InChI is InChI=1S/C29H30ClF2N3O4/c1-28(37)10-8-17(9-11-28)35-15-29(16-6-4-3-5-7-16)13-18-21(39-29)12-20(31)24(30)22(18)23-19(26(33)36)14-34-27(38-2)25(23)32/h3-7,12,14,17,35,37H,8-11,13,15H2,1-2H3,(H2,33,36)/t17?,28?,29-/m1/s1.
What are the key properties of 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide?
4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide has a molecular weight of 558.03 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 156855884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).