N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C24H30N6O6S2 — CID 166666676

About N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 166666676) has the molecular formula C24H30N6O6S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 166666676
• Molecular Formula: C24H30N6O6S2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.20
• IUPAC Name: N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: [2H]C([2H])([2H])OC([2H])([2H])C(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
• InChI: InChI=1S/C24H30N6O6S2/c1-15-10-29(11-16(2)36-15)21-7-5-6-18(25-21)20-14-37-24(27-20)28-23(32)19(13-35-3)26-22(31)17-8-9-30(12-17)38(4,33)34/h5-9,12,14-16,19H,10-11,13H2,1-4H3,(H,26,31)(H,27,28,32)/t15-,16+,19?/i3D3,13D2
• InChIKey: JBLQNFBXKOAIHG-QBOVDTCCSA-N
• XLogP: 1.81
• TPSA: 144.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 166666676) is N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is [2H]C([2H])([2H])OC([2H])([2H])C(NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1.

What is the InChIKey of N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is JBLQNFBXKOAIHG-QBOVDTCCSA-N. The full InChI is InChI=1S/C24H30N6O6S2/c1-15-10-29(11-16(2)36-15)21-7-5-6-18(25-21)20-14-37-24(27-20)28-23(32)19(13-35-3)26-22(31)17-8-9-30(12-17)38(4,33)34/h5-9,12,14-16,19H,10-11,13H2,1-4H3,(H,26,31)(H,27,28,32)/t15-,16+,19?/i3D3,13D2.

What are the key properties of N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 567.70 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,1-dideuterio-3-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-oxo-1-(trideuteriomethoxy)propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 166666676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).