1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea

C35H49BN6O6S — CID 170601016

IUPAC1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea
SMILESCc1cc2c(c(NC(=O)NS(=O)(=O)c3ccn(CC(C)(C)B4OC(C)(C)C(C)(C)O4)n3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C35H49BN6O6S/c1-23-20-24-10-9-11-27(24)31(30(23)25-12-16-37-28(21-25)46-26-13-17-41(8)18-14-26)38-32(43)40-49(44,45)29-15-19-42(39-29)22-33(2,3)36-47-34(4,5)35(6,7)48-36/h12,15-16,19-21,26H,9-11,13-14,17-18,22H2,1-8H3,(H2,38,40,43)
InChIKeyJUYNDQSTDYWBIY-UHFFFAOYSA-N
MW692.69 g/mol
LogP5.60
Rot. Bonds9

About 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea

1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea (PubChem CID 170601016) has the molecular formula C35H49BN6O6S and a molecular weight of 692.69 g/mol. Its IUPAC name is 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea
PubChem CID170601016
Molecular FormulaC35H49BN6O6S
Molecular Weight692.69 g/mol
Exact Mass692.35
IUPAC Name1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea
SMILESCc1cc2c(c(NC(=O)NS(=O)(=O)c3ccn(CC(C)(C)B4OC(C)(C)C(C)(C)O4)n3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIInChI=1S/C35H49BN6O6S/c1-23-20-24-10-9-11-27(24)31(30(23)25-12-16-37-28(21-25)46-26-13-17-41(8)18-14-26)38-32(43)40-49(44,45)29-15-19-42(39-29)22-33(2,3)36-47-34(4,5)35(6,7)48-36/h12,15-16,19-21,26H,9-11,13-14,17-18,22H2,1-8H3,(H2,38,40,43)
InChIKeyJUYNDQSTDYWBIY-UHFFFAOYSA-N
XLogP5.60
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.69
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea (CID 170601016) is 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea is Cc1cc2c(c(NC(=O)NS(=O)(=O)c3ccn(CC(C)(C)B4OC(C)(C)C(C)(C)O4)n3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2.
What is the InChIKey of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea?
The InChIKey is JUYNDQSTDYWBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49BN6O6S/c1-23-20-24-10-9-11-27(24)31(30(23)25-12-16-37-28(21-25)46-26-13-17-41(8)18-14-26)38-32(43)40-49(44,45)29-15-19-42(39-29)22-33(2,3)36-47-34(4,5)35(6,7)48-36/h12,15-16,19-21,26H,9-11,13-14,17-18,22H2,1-8H3,(H2,38,40,43).
What are the key properties of 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea?
1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea has a molecular weight of 692.69 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-[1-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 170601016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).