3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile

C25H20F2N4OS — CID 178053333

IUPAC3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(-c2cc3c(N4CCC(N)CC4)c(-c4cc(F)cc(F)c4)cnc3s2)c1O
InChIInChI=1S/C25H20F2N4OS/c26-16-8-15(9-17(27)10-16)21-13-30-25-20(23(21)31-6-4-18(29)5-7-31)11-22(33-25)19-3-1-2-14(12-28)24(19)32/h1-3,8-11,13,18,32H,4-7,29H2
InChIKeyDJTJBTQONVDNLD-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.41
Rot. Bonds3

About 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile

3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile (PubChem CID 178053333) has the molecular formula C25H20F2N4OS and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile
PubChem CID178053333
Molecular FormulaC25H20F2N4OS
Molecular Weight462.53 g/mol
Exact Mass462.13
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(-c2cc3c(N4CCC(N)CC4)c(-c4cc(F)cc(F)c4)cnc3s2)c1O
InChIInChI=1S/C25H20F2N4OS/c26-16-8-15(9-17(27)10-16)21-13-30-25-20(23(21)31-6-4-18(29)5-7-31)11-22(33-25)19-3-1-2-14(12-28)24(19)32/h1-3,8-11,13,18,32H,4-7,29H2
InChIKeyDJTJBTQONVDNLD-UHFFFAOYSA-N
XLogP5.41
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile (CID 178053333) is 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile is N#Cc1cccc(-c2cc3c(N4CCC(N)CC4)c(-c4cc(F)cc(F)c4)cnc3s2)c1O.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile?
The InChIKey is DJTJBTQONVDNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4OS/c26-16-8-15(9-17(27)10-16)21-13-30-25-20(23(21)31-6-4-18(29)5-7-31)11-22(33-25)19-3-1-2-14(12-28)24(19)32/h1-3,8-11,13,18,32H,4-7,29H2.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile?
3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile has a molecular weight of 462.53 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)thieno[2,3-b]pyridin-2-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 178053333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).