2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

C27H34N6OS — CID 166052754

IUPAC2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCc1c(-c2[nH]c3sc(C4C[C@H]5CC[C@@H](C4)N5CC(N)=O)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H34N6OS/c1-13(2)22-23-16(5)25(17-8-18-6-7-19(9-17)32(18)11-21(28)34)35-27(23)31-24(22)20-10-33-26(29-12-30-33)15(4)14(20)3/h10,12-13,17-19,31H,6-9,11H2,1-5H3,(H2,28,34)/t17?,18-,19+
InChIKeyGWQMXKDDUGPNBO-YQQQUEKLSA-N
MW490.68 g/mol
LogP5.18
Rot. Bonds5

About 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 166052754) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID166052754
Molecular FormulaC27H34N6OS
Molecular Weight490.68 g/mol
Exact Mass490.25
IUPAC Name2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCc1c(-c2[nH]c3sc(C4C[C@H]5CC[C@@H](C4)N5CC(N)=O)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H34N6OS/c1-13(2)22-23-16(5)25(17-8-18-6-7-19(9-17)32(18)11-21(28)34)35-27(23)31-24(22)20-10-33-26(29-12-30-33)15(4)14(20)3/h10,12-13,17-19,31H,6-9,11H2,1-5H3,(H2,28,34)/t17?,18-,19+
InChIKeyGWQMXKDDUGPNBO-YQQQUEKLSA-N
XLogP5.18
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 166052754) is 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is Cc1c(-c2[nH]c3sc(C4C[C@H]5CC[C@@H](C4)N5CC(N)=O)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is GWQMXKDDUGPNBO-YQQQUEKLSA-N. The full InChI is InChI=1S/C27H34N6OS/c1-13(2)22-23-16(5)25(17-8-18-6-7-19(9-17)32(18)11-21(28)34)35-27(23)31-24(22)20-10-33-26(29-12-30-33)15(4)14(20)3/h10,12-13,17-19,31H,6-9,11H2,1-5H3,(H2,28,34)/t17?,18-,19+.
What are the key properties of 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 490.68 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 166052754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).