(2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol

C23H19ClF3N3O5 — CID 166755788

IUPAC(2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol
SMILESCOc1cccc([C@@]2(CN)Oc3ccc(Cl)c(-c4c(CN=O)ccc(OC(F)F)c4F)c3[C@@H]2O)n1
InChIInChI=1S/C23H19ClF3N3O5/c1-33-16-4-2-3-15(30-16)23(10-28)21(31)19-13(35-23)8-6-12(24)18(19)17-11(9-29-32)5-7-14(20(17)25)34-22(26)27/h2-8,21-22,31H,9-10,28H2,1H3/t21-,23+/m0/s1
InChIKeySEMHMQBNXKRNNU-JTHBVZDNSA-N
MW509.87 g/mol
LogP4.70
Rot. Bonds8

About (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol

(2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol (PubChem CID 166755788) has the molecular formula C23H19ClF3N3O5 and a molecular weight of 509.87 g/mol. Its IUPAC name is (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol
PubChem CID166755788
Molecular FormulaC23H19ClF3N3O5
Molecular Weight509.87 g/mol
Exact Mass509.10
IUPAC Name(2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol
SMILESCOc1cccc([C@@]2(CN)Oc3ccc(Cl)c(-c4c(CN=O)ccc(OC(F)F)c4F)c3[C@@H]2O)n1
InChIInChI=1S/C23H19ClF3N3O5/c1-33-16-4-2-3-15(30-16)23(10-28)21(31)19-13(35-23)8-6-12(24)18(19)17-11(9-29-32)5-7-14(20(17)25)34-22(26)27/h2-8,21-22,31H,9-10,28H2,1H3/t21-,23+/m0/s1
InChIKeySEMHMQBNXKRNNU-JTHBVZDNSA-N
XLogP4.70
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol with MolForge

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Related Compounds

2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855597
tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860402
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708814
methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
1-chloro-2-(4-ethyl-3-methylphenyl)-3-fluoro-4-methoxybenzene
CID 177012995
methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175539928
ethyl 2-(3-chloro-2-fluorophenoxy)-2-fluoroacetate
CID 116688472
2-(2,4-dichlorophenyl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 55539749
(3-chloro-6-methoxy-2-pyridinyl)methanamine;hydrochloride
CID 171363984
2-(aminomethyl)-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119816333
2-(3,4-dichlorophenyl)-1-(6-methoxy-2-pyridinyl)ethanol
CID 103347951
4-(3-chloro-2-fluorophenoxy)pentan-2-one
CID 116689446

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol?
The IUPAC name of (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol (CID 166755788) is (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol.
What is the SMILES notation for (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol?
The canonical SMILES for (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol is COc1cccc([C@@]2(CN)Oc3ccc(Cl)c(-c4c(CN=O)ccc(OC(F)F)c4F)c3[C@@H]2O)n1.
What is the InChIKey of (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol?
The InChIKey is SEMHMQBNXKRNNU-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H19ClF3N3O5/c1-33-16-4-2-3-15(30-16)23(10-28)21(31)19-13(35-23)8-6-12(24)18(19)17-11(9-29-32)5-7-14(20(17)25)34-22(26)27/h2-8,21-22,31H,9-10,28H2,1H3/t21-,23+/m0/s1.
What are the key properties of (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol?
(2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol has a molecular weight of 509.87 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(aminomethyl)-5-chloro-4-[3-(difluoromethoxy)-2-fluoro-6-(nitrosomethyl)phenyl]-2-(6-methoxy-2-pyridinyl)-3H-1-benzofuran-3-ol is sourced from PubChem (CID 166755788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).