3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide

C21H22F3N5O2S — CID 155567524

IUPAC3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIInChI=1S/C21H22F3N5O2S/c1-31-20-15(24)9-12-17(25)18(32-21(12)28-20)19(30)27-3-2-11-8-14(23)16(10-13(11)22)29-6-4-26-5-7-29/h8-10,26H,2-7,25H2,1H3,(H,27,30)
InChIKeyVUWBGLPFZDLOOO-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.69
Rot. Bonds6

About 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155567524) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide
PubChem CID155567524
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F
InChIInChI=1S/C21H22F3N5O2S/c1-31-20-15(24)9-12-17(25)18(32-21(12)28-20)19(30)27-3-2-11-8-14(23)16(10-13(11)22)29-6-4-26-5-7-29/h8-10,26H,2-7,25H2,1H3,(H,27,30)
InChIKeyVUWBGLPFZDLOOO-UHFFFAOYSA-N
XLogP2.69
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide (CID 155567524) is 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide is COc1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)c(N)c2cc1F.
What is the InChIKey of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VUWBGLPFZDLOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-31-20-15(24)9-12-17(25)18(32-21(12)28-20)19(30)27-3-2-11-8-14(23)16(10-13(11)22)29-6-4-26-5-7-29/h8-10,26H,2-7,25H2,1H3,(H,27,30).
What are the key properties of 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-5-fluoro-6-methoxythieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155567524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).