4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide

C21H12ClF2N5OS — CID 123406152

IUPAC4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide
SMILESN#Cc1c(Cl)nc(SCCc2ccnc(C(N)=O)c2)c(C#N)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C21H12ClF2N5OS/c22-19-13(9-25)18(12-1-2-15(23)16(24)8-12)14(10-26)21(29-19)31-6-4-11-3-5-28-17(7-11)20(27)30/h1-3,5,7-8H,4,6H2,(H2,27,30)
InChIKeyQOEMHKKUZVKHFV-UHFFFAOYSA-N
MW455.88 g/mol
LogP4.25
Rot. Bonds6

About 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide

4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide (PubChem CID 123406152) has the molecular formula C21H12ClF2N5OS and a molecular weight of 455.88 g/mol. Its IUPAC name is 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide
PubChem CID123406152
Molecular FormulaC21H12ClF2N5OS
Molecular Weight455.88 g/mol
Exact Mass455.04
IUPAC Name4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide
SMILESN#Cc1c(Cl)nc(SCCc2ccnc(C(N)=O)c2)c(C#N)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C21H12ClF2N5OS/c22-19-13(9-25)18(12-1-2-15(23)16(24)8-12)14(10-26)21(29-19)31-6-4-11-3-5-28-17(7-11)20(27)30/h1-3,5,7-8H,4,6H2,(H2,27,30)
InChIKeyQOEMHKKUZVKHFV-UHFFFAOYSA-N
XLogP4.25
TPSA116.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide (CID 123406152) is 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide is N#Cc1c(Cl)nc(SCCc2ccnc(C(N)=O)c2)c(C#N)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide?
The InChIKey is QOEMHKKUZVKHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N5OS/c22-19-13(9-25)18(12-1-2-15(23)16(24)8-12)14(10-26)21(29-19)31-6-4-11-3-5-28-17(7-11)20(27)30/h1-3,5,7-8H,4,6H2,(H2,27,30).
What are the key properties of 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide?
4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide has a molecular weight of 455.88 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-chloro-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 123406152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).