N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C25H24N8O2S — CID 76786410

IUPACN-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(NC(=O)c1c[nH]c2ncc(-c3cc4nccc(N5CCCC5)c4s3)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C25H24N8O2S/c1-14(25(35)33-12-15(9-26)13-33)30-24(34)16-10-28-23-21(16)31-18(11-29-23)20-8-17-22(36-20)19(4-5-27-17)32-6-2-3-7-32/h4-5,8,10-11,14-15H,2-3,6-7,12-13H2,1H3,(H,28,29)(H,30,34)
InChIKeyOKYLVKUQNYMFAC-UHFFFAOYSA-N
MW500.59 g/mol
LogP2.94
Rot. Bonds5

About N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 76786410) has the molecular formula C25H24N8O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID76786410
Molecular FormulaC25H24N8O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC NameN-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(NC(=O)c1c[nH]c2ncc(-c3cc4nccc(N5CCCC5)c4s3)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C25H24N8O2S/c1-14(25(35)33-12-15(9-26)13-33)30-24(34)16-10-28-23-21(16)31-18(11-29-23)20-8-17-22(36-20)19(4-5-27-17)32-6-2-3-7-32/h4-5,8,10-11,14-15H,2-3,6-7,12-13H2,1H3,(H,28,29)(H,30,34)
InChIKeyOKYLVKUQNYMFAC-UHFFFAOYSA-N
XLogP2.94
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 76786410) is N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(NC(=O)c1c[nH]c2ncc(-c3cc4nccc(N5CCCC5)c4s3)nc12)C(=O)N1CC(C#N)C1.
What is the InChIKey of N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is OKYLVKUQNYMFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2S/c1-14(25(35)33-12-15(9-26)13-33)30-24(34)16-10-28-23-21(16)31-18(11-29-23)20-8-17-22(36-20)19(4-5-27-17)32-6-2-3-7-32/h4-5,8,10-11,14-15H,2-3,6-7,12-13H2,1H3,(H,28,29)(H,30,34).
What are the key properties of N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 500.59 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(7-pyrrolidin-1-ylthieno[3,2-b]pyridin-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 76786410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).