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

C28H31F2N7O2S — CID 167561922

IUPAC(5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)[C@H]3CC34CC4)c(C(=O)N[C@@H]3CC34CC4)c2C1
InChIInChI=1S/C28H31F2N7O2S/c1-36-22(9-17(35-36)24(29)30)33-26-34-31-13-37(26)14-2-3-19-15(8-14)23(25(39)32-21-12-28(21)6-7-28)20(40-19)10-18(38)16-11-27(16)4-5-27/h9,13-14,16,21,24H,2-8,10-12H2,1H3,(H,32,39)(H,33,34)/t14-,16+,21+/m0/s1
InChIKeyCRHVOUIFEHPQBR-CMPZQBNXSA-N
MW567.67 g/mol
LogP4.68
Rot. Bonds9

About (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167561922) has the molecular formula C28H31F2N7O2S and a molecular weight of 567.67 g/mol. Its IUPAC name is (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167561922
Molecular FormulaC28H31F2N7O2S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Name(5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)[C@H]3CC34CC4)c(C(=O)N[C@@H]3CC34CC4)c2C1
InChIInChI=1S/C28H31F2N7O2S/c1-36-22(9-17(35-36)24(29)30)33-26-34-31-13-37(26)14-2-3-19-15(8-14)23(25(39)32-21-12-28(21)6-7-28)20(40-19)10-18(38)16-11-27(16)4-5-27/h9,13-14,16,21,24H,2-8,10-12H2,1H3,(H,32,39)(H,33,34)/t14-,16+,21+/m0/s1
InChIKeyCRHVOUIFEHPQBR-CMPZQBNXSA-N
XLogP4.68
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167561922) is (5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-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(CC(=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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CRHVOUIFEHPQBR-CMPZQBNXSA-N. The full InChI is InChI=1S/C28H31F2N7O2S/c1-36-22(9-17(35-36)24(29)30)33-26-34-31-13-37(26)14-2-3-19-15(8-14)23(25(39)32-21-12-28(21)6-7-28)20(40-19)10-18(38)16-11-27(16)4-5-27/h9,13-14,16,21,24H,2-8,10-12H2,1H3,(H,32,39)(H,33,34)/t14-,16+,21+/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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 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-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167561922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).