(5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H27F3N8O3S — CID 156696350

About (5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696350) has the molecular formula C24H27F3N8O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is (5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 156696350
• Molecular Formula: C24H27F3N8O3S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.19
• IUPAC Name: (5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1nc(OC(F)F)cc1Nc1nncn1[C@H]1CCc2sc(NC(=O)[C@H]3C[C@H]3F)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C24H27F3N8O3S/c1-34-17(8-18(33-34)38-23(26)27)30-24-32-29-10-35(24)12-4-5-16-14(6-12)19(21(37)28-9-11-2-3-11)22(39-16)31-20(36)13-7-15(13)25/h8,10-13,15,23H,2-7,9H2,1H3,(H,28,37)(H,30,32)(H,31,36)/t12-,13-,15+/m0/s1
• InChIKey: QHYYLKFTOQHCEB-KCQAQPDRSA-N
• XLogP: 3.58
• TPSA: 127.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696350) is (5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

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

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

The InChIKey is QHYYLKFTOQHCEB-KCQAQPDRSA-N. The full InChI is InChI=1S/C24H27F3N8O3S/c1-34-17(8-18(33-34)38-23(26)27)30-24-32-29-10-35(24)12-4-5-16-14(6-12)19(21(37)28-9-11-2-3-11)22(39-16)31-20(36)13-7-15(13)25/h8,10-13,15,23H,2-7,9H2,1H3,(H,28,37)(H,30,32)(H,31,36)/t12-,13-,15+/m0/s1.

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

(5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 564.59 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).