7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

C26H27F2N5O4S — CID 137480583

About 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 137480583) has the molecular formula C26H27F2N5O4S and a molecular weight of 543.60 g/mol. Its IUPAC name is 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
• PubChem CID: 137480583
• Molecular Formula: C26H27F2N5O4S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.18
• IUPAC Name: 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
• SMILES: Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CC6CN(C(=O)O)CC(C5)C6(F)F)ccc4C3)sc2n1
• InChI: InChI=1S/C26H27F2N5O4S/c1-13-2-5-19-21(29)22(38-24(19)30-13)23(34)31-17-6-14-3-4-18(7-20(14)37-12-17)32-8-15-10-33(25(35)36)11-16(9-32)26(15,27)28/h2-5,7,15-17H,6,8-12,29H2,1H3,(H,31,34)(H,35,36)
• InChIKey: VNAOKGDPASPWRD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?

The IUPAC name of 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 137480583) is 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.

What is the SMILES notation for 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?

The canonical SMILES for 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CC6CN(C(=O)O)CC(C5)C6(F)F)ccc4C3)sc2n1.

What is the InChIKey of 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?

The InChIKey is VNAOKGDPASPWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4S/c1-13-2-5-19-21(29)22(38-24(19)30-13)23(34)31-17-6-14-3-4-18(7-20(14)37-12-17)32-8-15-10-33(25(35)36)11-16(9-32)26(15,27)28/h2-5,7,15-17H,6,8-12,29H2,1H3,(H,31,34)(H,35,36).

What are the key properties of 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?

7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 543.60 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 137480583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).