1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid

C31H36F3N7O2 — CID 11261879

About 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid

1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 11261879) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 11261879
• Molecular Formula: C31H36F3N7O2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.29
• IUPAC Name: 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CN1CCC(C)(C)c2ccc(Nc3nc(CN4CCCC4C(=O)O)nc4c3CCN(c3ncccc3C(F)(F)F)C4)cc21
• InChI: InChI=1S/C31H36F3N7O2/c1-30(2)11-15-39(3)25-16-19(8-9-21(25)30)36-27-20-10-14-41(28-22(31(32,33)34)6-4-12-35-28)17-23(20)37-26(38-27)18-40-13-5-7-24(40)29(42)43/h4,6,8-9,12,16,24H,5,7,10-11,13-15,17-18H2,1-3H3,(H,42,43)(H,36,37,38)
• InChIKey: UZFJBJLPZYJOTE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid (CID 11261879) is 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid is CN1CCC(C)(C)c2ccc(Nc3nc(CN4CCCC4C(=O)O)nc4c3CCN(c3ncccc3C(F)(F)F)C4)cc21.

What is the InChIKey of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UZFJBJLPZYJOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c1-30(2)11-15-39(3)25-16-19(8-9-21(25)30)36-27-20-10-14-41(28-22(31(32,33)34)6-4-12-35-28)17-23(20)37-26(38-27)18-40-13-5-7-24(40)29(42)43/h4,6,8-9,12,16,24H,5,7,10-11,13-15,17-18H2,1-3H3,(H,42,43)(H,36,37,38).

What are the key properties of 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid?

1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 595.67 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11261879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).