(5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride

C20H26Cl2F2N8OS — CID 156696337

IUPAC(5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(N)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C20H24F2N8OS.2ClH/c1-29-15(7-13(28-29)17(21)22)26-20-27-25-9-30(20)11-4-5-14-12(6-11)16(18(23)32-14)19(31)24-8-10-2-3-10;;/h7,9-11,17H,2-6,8,23H2,1H3,(H,24,31)(H,26,27);2*1H/t11-;;/m0../s1
InChIKeyYYRUXYBFHSYNGD-IDMXKUIJSA-N
MW535.45 g/mol
LogP4.05
Rot. Bonds7

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

(5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride (PubChem CID 156696337) has the molecular formula C20H26Cl2F2N8OS and a molecular weight of 535.45 g/mol. Its IUPAC name is (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride
PubChem CID156696337
Molecular FormulaC20H26Cl2F2N8OS
Molecular Weight535.45 g/mol
Exact Mass534.13
IUPAC Name(5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(N)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C20H24F2N8OS.2ClH/c1-29-15(7-13(28-29)17(21)22)26-20-27-25-9-30(20)11-4-5-14-12(6-11)16(18(23)32-14)19(31)24-8-10-2-3-10;;/h7,9-11,17H,2-6,8,23H2,1H3,(H,24,31)(H,26,27);2*1H/t11-;;/m0../s1
InChIKeyYYRUXYBFHSYNGD-IDMXKUIJSA-N
XLogP4.05
TPSA115.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride?
The IUPAC name of (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride (CID 156696337) is (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride.
What is the SMILES notation for (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride?
The canonical SMILES for (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride is Cl.Cl.Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(N)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride?
The InChIKey is YYRUXYBFHSYNGD-IDMXKUIJSA-N. The full InChI is InChI=1S/C20H24F2N8OS.2ClH/c1-29-15(7-13(28-29)17(21)22)26-20-27-25-9-30(20)11-4-5-14-12(6-11)16(18(23)32-14)19(31)24-8-10-2-3-10;;/h7,9-11,17H,2-6,8,23H2,1H3,(H,24,31)(H,26,27);2*1H/t11-;;/m0../s1.
What are the key properties of (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride?
(5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride has a molecular weight of 535.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride is sourced from PubChem (CID 156696337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).