3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C26H32F2N6O2S — CID 172540125

About 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 172540125) has the molecular formula C26H32F2N6O2S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 172540125
• Molecular Formula: C26H32F2N6O2S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.23
• IUPAC Name: 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CNC1CN(c2ccc3c(n2)CCC(NC(=O)c2sc4nc(C)ccc4c2N)C3)CC1C(F)(F)COC
• InChI: InChI=1S/C26H32F2N6O2S/c1-14-4-7-17-22(29)23(37-25(17)31-14)24(35)32-16-6-8-19-15(10-16)5-9-21(33-19)34-11-18(20(12-34)30-2)26(27,28)13-36-3/h4-5,7,9,16,18,20,30H,6,8,10-13,29H2,1-3H3,(H,32,35)
• InChIKey: DKRGYUOQRMFJSV-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 172540125) is 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is CNC1CN(c2ccc3c(n2)CCC(NC(=O)c2sc4nc(C)ccc4c2N)C3)CC1C(F)(F)COC.

What is the InChIKey of 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is DKRGYUOQRMFJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O2S/c1-14-4-7-17-22(29)23(37-25(17)31-14)24(35)32-16-6-8-19-15(10-16)5-9-21(33-19)34-11-18(20(12-34)30-2)26(27,28)13-36-3/h4-5,7,9,16,18,20,30H,6,8,10-13,29H2,1-3H3,(H,32,35).

What are the key properties of 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-[3-(1,1-difluoro-2-methoxyethyl)-4-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 172540125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).