5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole

C28H34FN5OS — CID 166052313

IUPAC5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
SMILESCc1c(-c2[nH]c3sc([C@@H]4CC5C[C@H]4CN5CC4(F)COC4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H34FN5OS/c1-14(2)22-23-17(5)25(20-7-19-6-18(20)8-33(19)10-28(29)11-35-12-28)36-27(23)32-24(22)21-9-34-26(30-13-31-34)16(4)15(21)3/h9,13-14,18-20,32H,6-8,10-12H2,1-5H3/t18-,19?,20+/m0/s1
InChIKeyLKBRDYIBXVDWGG-SJBAFXMYSA-N
MW507.68 g/mol
LogP5.90
Rot. Bonds5

About 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole

5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole (PubChem CID 166052313) has the molecular formula C28H34FN5OS and a molecular weight of 507.68 g/mol. Its IUPAC name is 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole.

Molecular Properties

Compound Name5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
PubChem CID166052313
Molecular FormulaC28H34FN5OS
Molecular Weight507.68 g/mol
Exact Mass507.25
IUPAC Name5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole
SMILESCc1c(-c2[nH]c3sc([C@@H]4CC5C[C@H]4CN5CC4(F)COC4)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H34FN5OS/c1-14(2)22-23-17(5)25(20-7-19-6-18(20)8-33(19)10-28(29)11-35-12-28)36-27(23)32-24(22)21-9-34-26(30-13-31-34)16(4)15(21)3/h9,13-14,18-20,32H,6-8,10-12H2,1-5H3/t18-,19?,20+/m0/s1
InChIKeyLKBRDYIBXVDWGG-SJBAFXMYSA-N
XLogP5.90
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?
The IUPAC name of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole (CID 166052313) is 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole.
What is the SMILES notation for 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?
The canonical SMILES for 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole is Cc1c(-c2[nH]c3sc([C@@H]4CC5C[C@H]4CN5CC4(F)COC4)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?
The InChIKey is LKBRDYIBXVDWGG-SJBAFXMYSA-N. The full InChI is InChI=1S/C28H34FN5OS/c1-14(2)22-23-17(5)25(20-7-19-6-18(20)8-33(19)10-28(29)11-35-12-28)36-27(23)32-24(22)21-9-34-26(30-13-31-34)16(4)15(21)3/h9,13-14,18-20,32H,6-8,10-12H2,1-5H3/t18-,19?,20+/m0/s1.
What are the key properties of 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole?
5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole has a molecular weight of 507.68 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[(4R,5R)-2-[(3-fluorooxetan-3-yl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrole is sourced from PubChem (CID 166052313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).