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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide

C33H39N9O6S — CID 143851801

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-(2-methoxy-4-pyridinyl)-2,3-dihydro-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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide (PubChem CID 143851801) has the molecular formula C33H39N9O6S and a molecular weight of 689.80 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-(2-methoxy-4-pyridinyl)-2,3-dihydro-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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide
• PubChem CID: 143851801
• Molecular Formula: C33H39N9O6S
• Molecular Weight: 689.80 g/mol
• Exact Mass: 689.27
• 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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide
• SMILES: COCN(CCS(=O)Nc1ccc2c(c1)C(c1ccnc(OC)c1)NN2)C(O)(O)C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1
• InChI: InChI=1S/C33H39N9O6S/c1-40-20-35-31(38-40)24-6-4-22(5-7-24)23-11-14-41(15-12-23)32(43)33(44,45)42(21-47-2)16-17-49(46)39-26-8-9-28-27(19-26)30(37-36-28)25-10-13-34-29(18-25)48-3/h4-11,13,18-20,30,36-37,39,44-45H,12,14-17,21H2,1-3H3
• InChIKey: XWCOADSIMFDIAO-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 179.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.80
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(2-methoxy-4-pyridinyl)-2,3-dihydro-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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide (CID 143851801) 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-(2-methoxy-4-pyridinyl)-2,3-dihydro-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-(2-methoxy-4-pyridinyl)-2,3-dihydro-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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide is COCN(CCS(=O)Nc1ccc2c(c1)C(c1ccnc(OC)c1)NN2)C(O)(O)C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1.

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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide?

The InChIKey is XWCOADSIMFDIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O6S/c1-40-20-35-31(38-40)24-6-4-22(5-7-24)23-11-14-41(15-12-23)32(43)33(44,45)42(21-47-2)16-17-49(46)39-26-8-9-28-27(19-26)30(37-36-28)25-10-13-34-29(18-25)48-3/h4-11,13,18-20,30,36-37,39,44-45H,12,14-17,21H2,1-3H3.

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-(2-methoxy-4-pyridinyl)-2,3-dihydro-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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide has a molecular weight of 689.80 g/mol, XLogP of 1.84, 13 rotatable bonds, 5 hydrogen bond donors, and 13 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-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]ethanesulfinamide is sourced from PubChem (CID 143851801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).