2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol

C24H30N6O4S — CID 157054177

About 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol

2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 157054177) has the molecular formula C24H30N6O4S and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol
• PubChem CID: 157054177
• Molecular Formula: C24H30N6O4S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol
• SMILES: [2H]C([2H])([2H])Oc1cc(-c2ccc3c(c2Nc2n[nH]c(S(=O)(=O)N4CC[C@H](C(C)(C)O)C4)n2)CCC3)ccn1
• InChI: InChI=1S/C24H30N6O4S/c1-24(2,31)17-10-12-30(14-17)35(32,33)23-27-22(28-29-23)26-21-18-6-4-5-15(18)7-8-19(21)16-9-11-25-20(13-16)34-3/h7-9,11,13,17,31H,4-6,10,12,14H2,1-3H3,(H2,26,27,28,29)/t17-/m0/s1/i3D3
• InChIKey: AAOBDJGNXBVDCP-JBKGLDERSA-N
• XLogP: 2.89
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol?

The IUPAC name of 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol (CID 157054177) is 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol is [2H]C([2H])([2H])Oc1cc(-c2ccc3c(c2Nc2n[nH]c(S(=O)(=O)N4CC[C@H](C(C)(C)O)C4)n2)CCC3)ccn1.

What is the InChIKey of 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol?

The InChIKey is AAOBDJGNXBVDCP-JBKGLDERSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-24(2,31)17-10-12-30(14-17)35(32,33)23-27-22(28-29-23)26-21-18-6-4-5-15(18)7-8-19(21)16-9-11-25-20(13-16)34-3/h7-9,11,13,17,31H,4-6,10,12,14H2,1-3H3,(H2,26,27,28,29)/t17-/m0/s1/i3D3.

What are the key properties of 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol?

2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 501.63 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 157054177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).