N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C26H27FN4OS — CID 159252210

IUPACN-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NCCc3ccc(N4CC5CCC(C5)C4)c(C#N)c3)c(C)c2cc1F
InChIInChI=1S/C26H27FN4OS/c1-15-21-11-22(27)16(2)30-26(21)33-24(15)25(32)29-8-7-17-5-6-23(20(10-17)12-28)31-13-18-3-4-19(9-18)14-31/h5-6,10-11,18-19H,3-4,7-9,13-14H2,1-2H3,(H,29,32)
InChIKeyFIDFKAOJFYPCIA-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.13
Rot. Bonds5

About N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 159252210) has the molecular formula C26H27FN4OS and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID159252210
Molecular FormulaC26H27FN4OS
Molecular Weight462.59 g/mol
Exact Mass462.19
IUPAC NameN-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)NCCc3ccc(N4CC5CCC(C5)C4)c(C#N)c3)c(C)c2cc1F
InChIInChI=1S/C26H27FN4OS/c1-15-21-11-22(27)16(2)30-26(21)33-24(15)25(32)29-8-7-17-5-6-23(20(10-17)12-28)31-13-18-3-4-19(9-18)14-31/h5-6,10-11,18-19H,3-4,7-9,13-14H2,1-2H3,(H,29,32)
InChIKeyFIDFKAOJFYPCIA-UHFFFAOYSA-N
XLogP5.13
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 159252210) is N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)NCCc3ccc(N4CC5CCC(C5)C4)c(C#N)c3)c(C)c2cc1F.
What is the InChIKey of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is FIDFKAOJFYPCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4OS/c1-15-21-11-22(27)16(2)30-26(21)33-24(15)25(32)29-8-7-17-5-6-23(20(10-17)12-28)31-13-18-3-4-19(9-18)14-31/h5-6,10-11,18-19H,3-4,7-9,13-14H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-5-fluoro-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 159252210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).