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

C32H40F3N7O2 — CID 143077997

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

1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane (PubChem CID 143077997) has the molecular formula C32H40F3N7O2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane
• PubChem CID: 143077997
• Molecular Formula: C32H40F3N7O2
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.32
• IUPAC Name: 1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane
• SMILES: CC.CC1CCN(C)c2cc(Nc3nc(CN4CCCC4C(=O)O)nc4c3CCN(c3ncccc3C(F)(F)F)C4)ccc21
• InChI: InChI=1S/C30H34F3N7O2.C2H6/c1-18-9-13-38(2)25-15-19(7-8-20(18)25)35-27-21-10-14-40(28-22(30(31,32)33)5-3-11-34-28)16-23(21)36-26(37-27)17-39-12-4-6-24(39)29(41)42;1-2/h3,5,7-8,11,15,18,24H,4,6,9-10,12-14,16-17H2,1-2H3,(H,41,42)(H,35,36,37);1-2H3
• InChIKey: GIBBLGSQPSZTNF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane (CID 143077997) is 1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane.

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

The canonical SMILES for 1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane is CC.CC1CCN(C)c2cc(Nc3nc(CN4CCCC4C(=O)O)nc4c3CCN(c3ncccc3C(F)(F)F)C4)ccc21.

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

The InChIKey is GIBBLGSQPSZTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2.C2H6/c1-18-9-13-38(2)25-15-19(7-8-20(18)25)35-27-21-10-14-40(28-22(30(31,32)33)5-3-11-34-28)16-23(21)36-26(37-27)17-39-12-4-6-24(39)29(41)42;1-2/h3,5,7-8,11,15,18,24H,4,6,9-10,12-14,16-17H2,1-2H3,(H,41,42)(H,35,36,37);1-2H3.

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

1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane has a molecular weight of 611.71 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(1,4-dimethyl-3,4-dihydro-2H-quinolin-7-yl)amino]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]methyl]pyrrolidine-2-carboxylic acid;ethane is sourced from PubChem (CID 143077997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).