4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C24H18F5N7S — CID 51358638

About 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 51358638) has the molecular formula C24H18F5N7S and a molecular weight of 531.51 g/mol. Its IUPAC name is 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 51358638
• Molecular Formula: C24H18F5N7S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.13
• IUPAC Name: 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: N[C@@H](c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)C(F)(F)F
• InChI: InChI=1S/C24H18F5N7S/c25-14-4-5-16(22(30)24(27,28)29)17(11-14)15-3-1-2-13-10-19(37-21(13)15)20-18(26)12-32-23(34-20)31-6-8-36-9-7-33-35-36/h1-5,7,9-12,22H,6,8,30H2,(H,31,32,34)/t22-/m0/s1
• InChIKey: OILQXMXQZXGPKQ-QFIPXVFZSA-N
• XLogP: 5.57
• TPSA: 94.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The IUPAC name of 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 51358638) is 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The canonical SMILES for 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is N[C@@H](c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12)C(F)(F)F.

What is the InChIKey of 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The InChIKey is OILQXMXQZXGPKQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18F5N7S/c25-14-4-5-16(22(30)24(27,28)29)17(11-14)15-3-1-2-13-10-19(37-21(13)15)20-18(26)12-32-23(34-20)31-6-8-36-9-7-33-35-36/h1-5,7,9-12,22H,6,8,30H2,(H,31,32,34)/t22-/m0/s1.

What are the key properties of 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 531.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 51358638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).