(5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H30F2N8O2S — CID 146278523

About (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278523) has the molecular formula C27H30F2N8O2S and a molecular weight of 568.65 g/mol. Its IUPAC name is (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146278523
• Molecular Formula: C27H30F2N8O2S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.22
• IUPAC Name: (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(NC(=O)[C@H]3CC34CC4)c(C(=O)N[C@@H]3CC34CC4)c2C1
• InChI: InChI=1S/C27H30F2N8O2S/c1-36-19(9-16(35-36)21(28)29)32-25-34-30-12-37(25)13-2-3-17-14(8-13)20(23(39)31-18-11-27(18)6-7-27)24(40-17)33-22(38)15-10-26(15)4-5-26/h9,12-13,15,18,21H,2-8,10-11H2,1H3,(H,31,39)(H,32,34)(H,33,38)/t13-,15+,18+/m0/s1
• InChIKey: DNWPVXMMPGZFJS-JCKWVBRZSA-N
• XLogP: 4.51
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278523) is (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(NC(=O)[C@H]3CC34CC4)c(C(=O)N[C@@H]3CC34CC4)c2C1.

What is the InChIKey of (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is DNWPVXMMPGZFJS-JCKWVBRZSA-N. The full InChI is InChI=1S/C27H30F2N8O2S/c1-36-19(9-16(35-36)21(28)29)32-25-34-30-12-37(25)13-2-3-17-14(8-13)20(23(39)31-18-11-27(18)6-7-27)24(40-17)33-22(38)15-10-26(15)4-5-26/h9,12-13,15,18,21H,2-8,10-11H2,1H3,(H,31,39)(H,32,34)(H,33,38)/t13-,15+,18+/m0/s1.

What are the key properties of (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 568.65 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).