(4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone

C28H33FN6OS — CID 166052292

IUPAC(4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone
SMILESCc1c(C2CCN(C(=O)C34CC(F)(CN3)C4)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12
InChIInChI=1S/C28H33FN6OS/c1-15(2)20-21-17(4)23(18-5-7-34(8-6-18)26(36)28-11-27(29,12-28)13-31-28)37-25(21)33-22(20)19-9-16(3)24-30-14-32-35(24)10-19/h9-10,14-15,18,31,33H,5-8,11-13H2,1-4H3
InChIKeySPEQNUWMPNYCNU-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.23
Rot. Bonds4

About (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone

(4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone (PubChem CID 166052292) has the molecular formula C28H33FN6OS and a molecular weight of 520.68 g/mol. Its IUPAC name is (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone
PubChem CID166052292
Molecular FormulaC28H33FN6OS
Molecular Weight520.68 g/mol
Exact Mass520.24
IUPAC Name(4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone
SMILESCc1c(C2CCN(C(=O)C34CC(F)(CN3)C4)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12
InChIInChI=1S/C28H33FN6OS/c1-15(2)20-21-17(4)23(18-5-7-34(8-6-18)26(36)28-11-27(29,12-28)13-31-28)37-25(21)33-22(20)19-9-16(3)24-30-14-32-35(24)10-19/h9-10,14-15,18,31,33H,5-8,11-13H2,1-4H3
InChIKeySPEQNUWMPNYCNU-UHFFFAOYSA-N
XLogP5.23
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone (CID 166052292) is (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone is Cc1c(C2CCN(C(=O)C34CC(F)(CN3)C4)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12.
What is the InChIKey of (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone?
The InChIKey is SPEQNUWMPNYCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6OS/c1-15(2)20-21-17(4)23(18-5-7-34(8-6-18)26(36)28-11-27(29,12-28)13-31-28)37-25(21)33-22(20)19-9-16(3)24-30-14-32-35(24)10-19/h9-10,14-15,18,31,33H,5-8,11-13H2,1-4H3.
What are the key properties of (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone?
(4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone has a molecular weight of 520.68 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-azabicyclo[2.1.1]hexan-1-yl)-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 166052292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).