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

C25H27F4N7O3S — CID 167704911

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

(5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167704911) has the molecular formula C25H27F4N7O3S and a molecular weight of 581.60 g/mol. Its IUPAC name is (5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 167704911
• Molecular Formula: C25H27F4N7O3S
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.18
• IUPAC Name: (5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1nc(OC(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3(F)F)c2C1
• InChI: InChI=1S/C25H27F4N7O3S/c1-35-19(8-20(34-35)39-23(26)27)32-24-33-31-11-36(24)14-4-5-17-15(6-14)21(18(40-17)7-16(37)12-2-3-12)22(38)30-10-13-9-25(13,28)29/h8,11-14,23H,2-7,9-10H2,1H3,(H,30,38)(H,32,33)/t13?,14-/m0/s1
• InChIKey: YYMFAPBNXCYLHB-KZUDCZAMSA-N
• XLogP: 4.05
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167704911) is (5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-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-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(OC(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3(F)F)c2C1.

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

The InChIKey is YYMFAPBNXCYLHB-KZUDCZAMSA-N. The full InChI is InChI=1S/C25H27F4N7O3S/c1-35-19(8-20(34-35)39-23(26)27)32-24-33-31-11-36(24)14-4-5-17-15(6-14)21(18(40-17)7-16(37)12-2-3-12)22(38)30-10-13-9-25(13,28)29/h8,11-14,23H,2-7,9-10H2,1H3,(H,30,38)(H,32,33)/t13?,14-/m0/s1.

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

(5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167704911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).