3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C24H25F2N3OS — CID 158352988

About 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 158352988) has the molecular formula C24H25F2N3OS and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 158352988
• Molecular Formula: C24H25F2N3OS
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(C4C[C@H]5CC[C@@H]4C5)cc3F)sc2n1
• InChI: InChI=1S/C24H25F2N3OS/c1-12-2-5-16-21(27)22(31-24(16)29-12)23(30)28-7-6-15-10-20(26)18(11-19(15)25)17-9-13-3-4-14(17)8-13/h2,5,10-11,13-14,17H,3-4,6-9,27H2,1H3,(H,28,30)/t13-,14+,17?/m0/s1
• InChIKey: BOYBOGYZRQPHRY-RFOFMGPBSA-N
• XLogP: 5.34
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 158352988) is 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(C4C[C@H]5CC[C@@H]4C5)cc3F)sc2n1.

What is the InChIKey of 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is BOYBOGYZRQPHRY-RFOFMGPBSA-N. The full InChI is InChI=1S/C24H25F2N3OS/c1-12-2-5-16-21(27)22(31-24(16)29-12)23(30)28-7-6-15-10-20(26)18(11-19(15)25)17-9-13-3-4-14(17)8-13/h2,5,10-11,13-14,17H,3-4,6-9,27H2,1H3,(H,28,30)/t13-,14+,17?/m0/s1.

What are the key properties of 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-[4-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 158352988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).