(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H28F2N8O2S — CID 146278639

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278639) has the molecular formula C24H28F2N8O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146278639
• Molecular Formula: C24H28F2N8O2S
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.22
• IUPAC Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: [2H]C([2H])([2H])n1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C24H28F2N8O2S/c1-33-18(9-16(32-33)20(25)26)29-24-31-28-11-34(24)14-6-7-17-15(8-14)19(22(36)27-10-12-2-3-12)23(37-17)30-21(35)13-4-5-13/h9,11-14,20H,2-8,10H2,1H3,(H,27,36)(H,29,31)(H,30,35)/t14-/m0/s1/i1D3
• InChIKey: PWYHMZZBVKVCMZ-FVELLDLOSA-N
• XLogP: 3.97
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278639) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is [2H]C([2H])([2H])n1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.

What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is PWYHMZZBVKVCMZ-FVELLDLOSA-N. The full InChI is InChI=1S/C24H28F2N8O2S/c1-33-18(9-16(32-33)20(25)26)29-24-31-28-11-34(24)14-6-7-17-15(8-14)19(22(36)27-10-12-2-3-12)23(37-17)30-21(35)13-4-5-13/h9,11-14,20H,2-8,10H2,1H3,(H,27,36)(H,29,31)(H,30,35)/t14-/m0/s1/i1D3.

What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 533.62 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).