N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide

C18H10Cl3N3O2 — CID 130288368

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)o1
InChIInChI=1S/C18H10Cl3N3O2/c19-11-2-5-15(23-9-11)17(10-1-4-13(20)14(21)7-10)24-18(25)16-6-3-12(8-22)26-16/h1-7,9,17H,(H,24,25)/t17-/m0/s1
InChIKeyXJECRVDHIJDTRV-KRWDZBQOSA-N
MW406.66 g/mol
LogP5.03
Rot. Bonds4

About N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide (PubChem CID 130288368) has the molecular formula C18H10Cl3N3O2 and a molecular weight of 406.66 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide
PubChem CID130288368
Molecular FormulaC18H10Cl3N3O2
Molecular Weight406.66 g/mol
Exact Mass404.98
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)o1
InChIInChI=1S/C18H10Cl3N3O2/c19-11-2-5-15(23-9-11)17(10-1-4-13(20)14(21)7-10)24-18(25)16-6-3-12(8-22)26-16/h1-7,9,17H,(H,24,25)/t17-/m0/s1
InChIKeyXJECRVDHIJDTRV-KRWDZBQOSA-N
XLogP5.03
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide (CID 130288368) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)o1.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide?
The InChIKey is XJECRVDHIJDTRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H10Cl3N3O2/c19-11-2-5-15(23-9-11)17(10-1-4-13(20)14(21)7-10)24-18(25)16-6-3-12(8-22)26-16/h1-7,9,17H,(H,24,25)/t17-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide has a molecular weight of 406.66 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-5-cyanofuran-2-carboxamide is sourced from PubChem (CID 130288368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).