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

C24H27F3N8O3S — CID 146278656

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)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-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278656) has the molecular formula C24H27F3N8O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)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-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146278656
• Molecular Formula: C24H27F3N8O3S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.19
• IUPAC Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1nc(OC(F)(F)F)cc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C24H27F3N8O3S/c1-34-17(9-18(33-34)38-24(25,26)27)30-23-32-29-11-35(23)14-6-7-16-15(8-14)19(21(37)28-10-12-2-3-12)22(39-16)31-20(36)13-4-5-13/h9,11-14H,2-8,10H2,1H3,(H,28,37)(H,30,32)(H,31,36)/t14-/m0/s1
• InChIKey: KYLWIOGTCVNGTK-AWEZNQCLSA-N
• XLogP: 3.93
• TPSA: 127.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)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-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278656) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)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-[[1-methyl-3-(trifluoromethoxy)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-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(OC(F)(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-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is KYLWIOGTCVNGTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27F3N8O3S/c1-34-17(9-18(33-34)38-24(25,26)27)30-23-32-29-11-35(23)14-6-7-16-15(8-14)19(21(37)28-10-12-2-3-12)22(39-16)31-20(36)13-4-5-13/h9,11-14H,2-8,10H2,1H3,(H,28,37)(H,30,32)(H,31,36)/t14-/m0/s1.

What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)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-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 564.59 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).