bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen

C72H78F4N12O3S3 — CID 158422387

About bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen

bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen (PubChem CID 158422387) has the molecular formula C72H78F4N12O3S3 and a molecular weight of 1331.69 g/mol. Its IUPAC name is bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen
• PubChem CID: 158422387
• Molecular Formula: C72H78F4N12O3S3
• Molecular Weight: 1331.69 g/mol
• Exact Mass: 1330.54
• IUPAC Name: bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen
• SMILES: Cc1ccc2c(C)c(C(=O)NCCc3ccc(N4CC5CCC(C5)C4)c(C#N)c3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC4C5)cc3F)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC4C5)cc3F)sc2n1.[H][H]
• InChI: InChI=1S/C26H28N4OS.2C23H24F2N4OS.H2/c1-16-3-7-22-17(2)24(32-26(22)29-16)25(31)28-10-9-18-6-8-23(21(12-18)13-27)30-14-19-4-5-20(11-19)15-30;2*1-12-2-5-16-20(26)21(31-23(16)28-12)22(30)27-7-6-14-9-18(25)19(10-17(14)24)29-11-13-3-4-15(29)8-13;/h3,6-8,12,19-20H,4-5,9-11,14-15H2,1-2H3,(H,28,31);2*2,5,9-10,13,15H,3-4,6-8,11,26H2,1H3,(H,27,30);1H
• InChIKey: HAQJJKPNJLETOV-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 211.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.69
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen?

The IUPAC name of bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen (CID 158422387) is bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen?

The canonical SMILES for bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen is Cc1ccc2c(C)c(C(=O)NCCc3ccc(N4CC5CCC(C5)C4)c(C#N)c3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC4C5)cc3F)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC4C5)cc3F)sc2n1.[H][H].

What is the InChIKey of bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen?

The InChIKey is HAQJJKPNJLETOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS.2C23H24F2N4OS.H2/c1-16-3-7-22-17(2)24(32-26(22)29-16)25(31)28-10-9-18-6-8-23(21(12-18)13-27)30-14-19-4-5-20(11-19)15-30;2*1-12-2-5-16-20(26)21(31-23(16)28-12)22(30)27-7-6-14-9-18(25)19(10-17(14)24)29-11-13-3-4-15(29)8-13;/h3,6-8,12,19-20H,4-5,9-11,14-15H2,1-2H3,(H,28,31);2*2,5,9-10,13,15H,3-4,6-8,11,26H2,1H3,(H,27,30);1H.

What are the key properties of bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen?

bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 1331.69 g/mol, XLogP of 14.09, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-amino-N-[2-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide);N-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-3-cyanophenyl]ethyl]-3,6-dimethylthieno[2,3-b]pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158422387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).