2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide

C50H50F4N12O2 — CID 155427296

About 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide

2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 155427296) has the molecular formula C50H50F4N12O2 and a molecular weight of 927.02 g/mol. Its IUPAC name is 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 155427296
• Molecular Formula: C50H50F4N12O2
• Molecular Weight: 927.02 g/mol
• Exact Mass: 926.41
• IUPAC Name: 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CNC(=O)c1c[nH]c2c(C(C)CC3Cc4cc(-c5cnn(C)c5)c(C(F)F)cc4N(c4ncc5c(n4)c(C(=O)NC)cn5C)C3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
• InChI: InChI=1S/C50H50F4N12O2/c1-26(33-14-32(15-36-39(48(67)55-2)20-57-44(33)36)65-9-7-8-28-12-34(30-18-59-63(5)23-30)37(46(51)52)16-41(28)65)10-27-11-29-13-35(31-19-60-64(6)24-31)38(47(53)54)17-42(29)66(22-27)50-58-21-43-45(61-50)40(25-62(43)4)49(68)56-3/h12-21,23-27,46-47,57H,7-11,22H2,1-6H3,(H,55,67)(H,56,68)
• InChIKey: YONFNIJBUZDFAG-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 146.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.02
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 155427296) is 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide is CNC(=O)c1c[nH]c2c(C(C)CC3Cc4cc(-c5cnn(C)c5)c(C(F)F)cc4N(c4ncc5c(n4)c(C(=O)NC)cn5C)C3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12.

What is the InChIKey of 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is YONFNIJBUZDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F4N12O2/c1-26(33-14-32(15-36-39(48(67)55-2)20-57-44(33)36)65-9-7-8-28-12-34(30-18-59-63(5)23-30)37(46(51)52)16-41(28)65)10-27-11-29-13-35(31-19-60-64(6)24-31)38(47(53)54)17-42(29)66(22-27)50-58-21-43-45(61-50)40(25-62(43)4)49(68)56-3/h12-21,23-27,46-47,57H,7-11,22H2,1-6H3,(H,55,67)(H,56,68).

What are the key properties of 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide?

2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 927.02 g/mol, XLogP of 9.43, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 155427296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).