7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

C25H27F2N5OS — CID 158087807

About 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 158087807) has the molecular formula C25H27F2N5OS and a molecular weight of 483.59 g/mol. Its IUPAC name is 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
• PubChem CID: 158087807
• Molecular Formula: C25H27F2N5OS
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.19
• IUPAC Name: 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
• SMILES: Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CC6CCC65C4)cc3F)sc2n1
• InChI: InChI=1S/C25H27F2N5OS/c1-12(8-30-23(33)22-20(28)21-24(34-22)31-13(2)9-29-21)16-6-18(27)19(7-17(16)26)32-10-15-5-14-3-4-25(14,15)11-32/h6-7,9,12,14-15H,3-5,8,10-11,28H2,1-2H3,(H,30,33)/t12-,14?,15?,25?/m1/s1
• InChIKey: XRZOFTBAPANSOG-LPALUKOCSA-N
• XLogP: 4.63
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?

The IUPAC name of 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (CID 158087807) is 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.

What is the SMILES notation for 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?

The canonical SMILES for 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3cc(F)c(N4CC5CC6CCC65C4)cc3F)sc2n1.

What is the InChIKey of 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?

The InChIKey is XRZOFTBAPANSOG-LPALUKOCSA-N. The full InChI is InChI=1S/C25H27F2N5OS/c1-12(8-30-23(33)22-20(28)21-24(34-22)31-13(2)9-29-21)16-6-18(27)19(7-17(16)26)32-10-15-5-14-3-4-25(14,15)11-32/h6-7,9,12,14-15H,3-5,8,10-11,28H2,1-2H3,(H,30,33)/t12-,14?,15?,25?/m1/s1.

What are the key properties of 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?

7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[(2S)-2-[4-(8-azatricyclo[4.3.0.01,4]nonan-8-yl)-2,5-difluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 158087807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).