2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide

C34H39N9O6S — CID 143851977

About 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide

2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide (PubChem CID 143851977) has the molecular formula C34H39N9O6S and a molecular weight of 701.81 g/mol. Its IUPAC name is 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide.

Molecular Properties

• Compound Name: 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide
• PubChem CID: 143851977
• Molecular Formula: C34H39N9O6S
• Molecular Weight: 701.81 g/mol
• Exact Mass: 701.27
• IUPAC Name: 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide
• SMILES: CCOc1ccc(-c2n[nH]c3ccc(NS(=O)CCN(COC)C(O)(O)C(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)cc23)cn1
• InChI: InChI=1S/C34H39N9O6S/c1-4-49-30-12-9-26(20-35-30)31-28-19-27(10-11-29(28)37-38-31)40-50(47)18-17-43(22-48-3)34(45,46)33(44)42-15-13-24(14-16-42)23-5-7-25(8-6-23)32-36-21-41(2)39-32/h5-13,19-21,40,45-46H,4,14-18,22H2,1-3H3,(H,37,38)
• InChIKey: ZMSQJRJJMUNHKN-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 183.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.81
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide?

The IUPAC name of 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide (CID 143851977) is 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide.

What is the SMILES notation for 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide?

The canonical SMILES for 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide is CCOc1ccc(-c2n[nH]c3ccc(NS(=O)CCN(COC)C(O)(O)C(=O)N4CC=C(c5ccc(-c6ncn(C)n6)cc5)CC4)cc23)cn1.

What is the InChIKey of 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide?

The InChIKey is ZMSQJRJJMUNHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O6S/c1-4-49-30-12-9-26(20-35-30)31-28-19-27(10-11-29(28)37-38-31)40-50(47)18-17-43(22-48-3)34(45,46)33(44)42-15-13-24(14-16-42)23-5-7-25(8-6-23)32-36-21-41(2)39-32/h5-13,19-21,40,45-46H,4,14-18,22H2,1-3H3,(H,37,38).

What are the key properties of 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide?

2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide has a molecular weight of 701.81 g/mol, XLogP of 2.75, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,1-dihydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-(methoxymethyl)amino]-N-[3-(6-ethoxy-3-pyridinyl)-1H-indazol-5-yl]ethanesulfinamide is sourced from PubChem (CID 143851977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).