4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide

C22H18F2N4O2S — CID 138543476

IUPAC4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide
SMILESN#Cc1cc(F)c(C=C2CCN(C(=O)Nc3ccnc4sc(CO)cc34)CC2)c(F)c1
InChIInChI=1S/C22H18F2N4O2S/c23-18-8-14(11-25)9-19(24)16(18)7-13-2-5-28(6-3-13)22(30)27-20-1-4-26-21-17(20)10-15(12-29)31-21/h1,4,7-10,29H,2-3,5-6,12H2,(H,26,27,30)
InChIKeyNJEZCNQKGIMHPQ-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.65
Rot. Bonds3

About 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide

4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide (PubChem CID 138543476) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide
PubChem CID138543476
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide
SMILESN#Cc1cc(F)c(C=C2CCN(C(=O)Nc3ccnc4sc(CO)cc34)CC2)c(F)c1
InChIInChI=1S/C22H18F2N4O2S/c23-18-8-14(11-25)9-19(24)16(18)7-13-2-5-28(6-3-13)22(30)27-20-1-4-26-21-17(20)10-15(12-29)31-21/h1,4,7-10,29H,2-3,5-6,12H2,(H,26,27,30)
InChIKeyNJEZCNQKGIMHPQ-UHFFFAOYSA-N
XLogP4.65
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide (CID 138543476) is 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide is N#Cc1cc(F)c(C=C2CCN(C(=O)Nc3ccnc4sc(CO)cc34)CC2)c(F)c1.
What is the InChIKey of 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide?
The InChIKey is NJEZCNQKGIMHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c23-18-8-14(11-25)9-19(24)16(18)7-13-2-5-28(6-3-13)22(30)27-20-1-4-26-21-17(20)10-15(12-29)31-21/h1,4,7-10,29H,2-3,5-6,12H2,(H,26,27,30).
What are the key properties of 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide?
4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-[2-(hydroxymethyl)thieno[2,3-b]pyridin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138543476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).