methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate

C33H40F2N4O5Si — CID 174089531

About methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate

methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate (PubChem CID 174089531) has the molecular formula C33H40F2N4O5Si and a molecular weight of 638.79 g/mol. Its IUPAC name is methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate
• PubChem CID: 174089531
• Molecular Formula: C33H40F2N4O5Si
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.27
• IUPAC Name: methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate
• SMILES: COC(=O)N=CC(C(=O)Nc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)cc1)C1c2cc(F)c(F)cc2OCC12CC2
• InChI: InChI=1S/C33H40F2N4O5Si/c1-20-29(21(2)39(38-20)19-43-13-14-45(4,5)6)22-7-9-23(10-8-22)37-31(40)25(17-36-32(41)42-3)30-24-15-26(34)27(35)16-28(24)44-18-33(30)11-12-33/h7-10,15-17,25,30H,11-14,18-19H2,1-6H3,(H,37,40)
• InChIKey: NYWLZBYBMRRXNX-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate?

The IUPAC name of methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate (CID 174089531) is methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate.

What is the SMILES notation for methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate?

The canonical SMILES for methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate is COC(=O)N=CC(C(=O)Nc1ccc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)cc1)C1c2cc(F)c(F)cc2OCC12CC2.

What is the InChIKey of methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate?

The InChIKey is NYWLZBYBMRRXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N4O5Si/c1-20-29(21(2)39(38-20)19-43-13-14-45(4,5)6)22-7-9-23(10-8-22)37-31(40)25(17-36-32(41)42-3)30-24-15-26(34)27(35)16-28(24)44-18-33(30)11-12-33/h7-10,15-17,25,30H,11-14,18-19H2,1-6H3,(H,37,40).

What are the key properties of methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate?

methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate has a molecular weight of 638.79 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-3-oxopropylidene]carbamate is sourced from PubChem (CID 174089531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).