(2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide

C27H34N6OS — CID 166052638

IUPAC(2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide
SMILESCc1c(-c2[nH]c3sc([C@@H]4C[C@@H]5C[C@H]4CN5[C@@H](C)C(N)=O)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H34N6OS/c1-12(2)21-22-15(5)24(19-8-18-7-17(19)9-32(18)16(6)25(28)34)35-27(22)31-23(21)20-10-33-26(29-11-30-33)14(4)13(20)3/h10-12,16-19,31H,7-9H2,1-6H3,(H2,28,34)/t16-,17-,18-,19+/m0/s1
InChIKeyXEALIUDQWAESDE-CADBVGFASA-N
MW490.68 g/mol
LogP5.04
Rot. Bonds5

About (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide

(2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide (PubChem CID 166052638) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide
PubChem CID166052638
Molecular FormulaC27H34N6OS
Molecular Weight490.68 g/mol
Exact Mass490.25
IUPAC Name(2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide
SMILESCc1c(-c2[nH]c3sc([C@@H]4C[C@@H]5C[C@H]4CN5[C@@H](C)C(N)=O)c(C)c3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H34N6OS/c1-12(2)21-22-15(5)24(19-8-18-7-17(19)9-32(18)16(6)25(28)34)35-27(22)31-23(21)20-10-33-26(29-11-30-33)14(4)13(20)3/h10-12,16-19,31H,7-9H2,1-6H3,(H2,28,34)/t16-,17-,18-,19+/m0/s1
InChIKeyXEALIUDQWAESDE-CADBVGFASA-N
XLogP5.04
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 ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide (CID 166052638) is (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide is Cc1c(-c2[nH]c3sc([C@@H]4C[C@@H]5C[C@H]4CN5[C@@H](C)C(N)=O)c(C)c3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide?
The InChIKey is XEALIUDQWAESDE-CADBVGFASA-N. The full InChI is InChI=1S/C27H34N6OS/c1-12(2)21-22-15(5)24(19-8-18-7-17(19)9-32(18)16(6)25(28)34)35-27(22)31-23(21)20-10-33-26(29-11-30-33)14(4)13(20)3/h10-12,16-19,31H,7-9H2,1-6H3,(H2,28,34)/t16-,17-,18-,19+/m0/s1.
What are the key properties of (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide?
(2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide has a molecular weight of 490.68 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,4R,5R)-5-[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]-2-azabicyclo[2.2.1]heptan-2-yl]propanamide is sourced from PubChem (CID 166052638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).