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

C26H28F4N8O2S — CID 146278556

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

(5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278556) has the molecular formula C26H28F4N8O2S and a molecular weight of 592.62 g/mol. Its IUPAC name is (5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146278556
• Molecular Formula: C26H28F4N8O2S
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.20
• IUPAC Name: (5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-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)NC3CC(F)(F)C3)c2C1
• InChI: InChI=1S/C26H28F4N8O2S/c1-37-18(7-16(36-37)20(27)28)33-24-35-31-11-38(24)13-2-3-17-14(6-13)19(22(40)32-12-8-26(29,30)9-12)23(41-17)34-21(39)15-10-25(15)4-5-25/h7,11-13,15,20H,2-6,8-10H2,1H3,(H,32,40)(H,33,35)(H,34,39)/t13-,15+/m0/s1
• InChIKey: FLEJWMXOJPGHHR-DZGCQCFKSA-N
• XLogP: 4.75
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278556) is (5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-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)NC3CC(F)(F)C3)c2C1.

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

The InChIKey is FLEJWMXOJPGHHR-DZGCQCFKSA-N. The full InChI is InChI=1S/C26H28F4N8O2S/c1-37-18(7-16(36-37)20(27)28)33-24-35-31-11-38(24)13-2-3-17-14(6-13)19(22(40)32-12-8-26(29,30)9-12)23(41-17)34-21(39)15-10-25(15)4-5-25/h7,11-13,15,20H,2-6,8-10H2,1H3,(H,32,40)(H,33,35)(H,34,39)/t13-,15+/m0/s1.

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

(5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).