2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide

C28H23ClFN3O3 — CID 166755683

IUPAC2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide
SMILESCOc1ccc(C(=O)Nc2cccnc2)c(-c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C28H23ClFN3O3/c1-35-23-11-9-19(27(34)33-18-8-5-13-32-15-18)25(26(23)30)24-20-14-28(16-31,17-6-3-2-4-7-17)36-22(20)12-10-21(24)29/h2-13,15H,14,16,31H2,1H3,(H,33,34)/t28-/m1/s1
InChIKeyWWDSEBFEXGFCCV-MUUNZHRXSA-N
MW503.96 g/mol
LogP5.59
Rot. Bonds6

About 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide

2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide (PubChem CID 166755683) has the molecular formula C28H23ClFN3O3 and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide
PubChem CID166755683
Molecular FormulaC28H23ClFN3O3
Molecular Weight503.96 g/mol
Exact Mass503.14
IUPAC Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide
SMILESCOc1ccc(C(=O)Nc2cccnc2)c(-c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C28H23ClFN3O3/c1-35-23-11-9-19(27(34)33-18-8-5-13-32-15-18)25(26(23)30)24-20-14-28(16-31,17-6-3-2-4-7-17)36-22(20)12-10-21(24)29/h2-13,15H,14,16,31H2,1H3,(H,33,34)/t28-/m1/s1
InChIKeyWWDSEBFEXGFCCV-MUUNZHRXSA-N
XLogP5.59
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide (CID 166755683) is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide is COc1ccc(C(=O)Nc2cccnc2)c(-c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)c1F.
What is the InChIKey of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide?
The InChIKey is WWDSEBFEXGFCCV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23ClFN3O3/c1-35-23-11-9-19(27(34)33-18-8-5-13-32-15-18)25(26(23)30)24-20-14-28(16-31,17-6-3-2-4-7-17)36-22(20)12-10-21(24)29/h2-13,15H,14,16,31H2,1H3,(H,33,34)/t28-/m1/s1.
What are the key properties of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide?
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide has a molecular weight of 503.96 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 166755683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).