2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide

C32H36ClF2N3O5 — CID 156856013

IUPAC2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccn2)O3)c1F
InChIInChI=1S/C32H36ClF2N3O5/c1-18-25-23(43-32(18,24-6-4-5-13-37-24)17-38-19-9-11-31(2,40)12-10-19)16-21(34)28(33)27(25)26-20(30(36)39)7-8-22(29(26)35)42-15-14-41-3/h4-8,13,16,18-19,38,40H,9-12,14-15,17H2,1-3H3,(H2,36,39)/t18-,19?,31?,32-/m0/s1
InChIKeyALWNDOOHJCXCAK-SWGXCJCRSA-N
MW616.11 g/mol
LogP5.48
Rot. Bonds10

About 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide

2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide (PubChem CID 156856013) has the molecular formula C32H36ClF2N3O5 and a molecular weight of 616.11 g/mol. Its IUPAC name is 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
PubChem CID156856013
Molecular FormulaC32H36ClF2N3O5
Molecular Weight616.11 g/mol
Exact Mass615.23
IUPAC Name2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccn2)O3)c1F
InChIInChI=1S/C32H36ClF2N3O5/c1-18-25-23(43-32(18,24-6-4-5-13-37-24)17-38-19-9-11-31(2,40)12-10-19)16-21(34)28(33)27(25)26-20(30(36)39)7-8-22(29(26)35)42-15-14-41-3/h4-8,13,16,18-19,38,40H,9-12,14-15,17H2,1-3H3,(H2,36,39)/t18-,19?,31?,32-/m0/s1
InChIKeyALWNDOOHJCXCAK-SWGXCJCRSA-N
XLogP5.48
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.11
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide (CID 156856013) is 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2[C@H](C)[C@@](CNC2CCC(C)(O)CC2)(c2ccccn2)O3)c1F.
What is the InChIKey of 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
The InChIKey is ALWNDOOHJCXCAK-SWGXCJCRSA-N. The full InChI is InChI=1S/C32H36ClF2N3O5/c1-18-25-23(43-32(18,24-6-4-5-13-37-24)17-38-19-9-11-31(2,40)12-10-19)16-21(34)28(33)27(25)26-20(30(36)39)7-8-22(29(26)35)42-15-14-41-3/h4-8,13,16,18-19,38,40H,9-12,14-15,17H2,1-3H3,(H2,36,39)/t18-,19?,31?,32-/m0/s1.
What are the key properties of 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide?
2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide has a molecular weight of 616.11 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 156856013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).