tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate

C35H43F2N5O3 — CID 170973239

About tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate (PubChem CID 170973239) has the molecular formula C35H43F2N5O3 and a molecular weight of 619.76 g/mol. Its IUPAC name is tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate
• PubChem CID: 170973239
• Molecular Formula: C35H43F2N5O3
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.33
• IUPAC Name: tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate
• SMILES: CC(=O)N1Cc2cc(C3CCC(NC(=O)OC(C)(C)C)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
• InChI: InChI=1S/C35H43F2N5O3/c1-21(43)41-19-25-13-24(22-8-10-27(11-9-22)39-34(44)45-35(2,3)4)15-32(30(25)20-41)42-12-6-7-23-14-28(26-17-38-40(5)18-26)29(33(36)37)16-31(23)42/h13-18,22,27,33H,6-12,19-20H2,1-5H3,(H,39,44)
• InChIKey: HHLANXAMQKXDNT-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate (CID 170973239) is tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate is CC(=O)N1Cc2cc(C3CCC(NC(=O)OC(C)(C)C)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.

What is the InChIKey of tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate?

The InChIKey is HHLANXAMQKXDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F2N5O3/c1-21(43)41-19-25-13-24(22-8-10-27(11-9-22)39-34(44)45-35(2,3)4)15-32(30(25)20-41)42-12-6-7-23-14-28(26-17-38-40(5)18-26)29(33(36)37)16-31(23)42/h13-18,22,27,33H,6-12,19-20H2,1-5H3,(H,39,44).

What are the key properties of tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate has a molecular weight of 619.76 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 170973239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).