(5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H26F5N7O2S — CID 167580524

About (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167580524) has the molecular formula C25H26F5N7O2S and a molecular weight of 583.59 g/mol. Its IUPAC name is (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 167580524
• Molecular Formula: C25H26F5N7O2S
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.18
• IUPAC Name: (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)[C@@H]3CC3(F)F)c(C(=O)NC[C@@H]3C[C@@H]3F)c2C1
• InChI: InChI=1S/C25H26F5N7O2S/c1-36-20(6-16(35-36)22(27)28)33-24-34-32-10-37(24)12-2-3-18-13(5-12)21(23(39)31-9-11-4-15(11)26)19(40-18)7-17(38)14-8-25(14,29)30/h6,10-12,14-15,22H,2-5,7-9H2,1H3,(H,31,39)(H,33,34)/t11-,12-,14-,15-/m0/s1
• InChIKey: HCULHRFTNARSAQ-JURCDPSOSA-N
• XLogP: 4.34
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167580524) is (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)[C@@H]3CC3(F)F)c(C(=O)NC[C@@H]3C[C@@H]3F)c2C1.

What is the InChIKey of (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is HCULHRFTNARSAQ-JURCDPSOSA-N. The full InChI is InChI=1S/C25H26F5N7O2S/c1-36-20(6-16(35-36)22(27)28)33-24-34-32-10-37(24)12-2-3-18-13(5-12)21(23(39)31-9-11-4-15(11)26)19(40-18)7-17(38)14-8-25(14,29)30/h6,10-12,14-15,22H,2-5,7-9H2,1H3,(H,31,39)(H,33,34)/t11-,12-,14-,15-/m0/s1.

What are the key properties of (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 583.59 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167580524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).