2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C29H33F4N7O3 — CID 175271603

About 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175271603) has the molecular formula C29H33F4N7O3 and a molecular weight of 603.62 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175271603
• Molecular Formula: C29H33F4N7O3
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.26
• IUPAC Name: 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN1CCCC1C1(Oc2nc3c(c(N4CCN(C(=O)O)C(CC#N)C4)n2)CCN(c2cccc(F)c2C(F)(F)F)C3)CC1
• InChI: InChI=1S/C29H33F4N7O3/c1-37-12-3-6-23(37)28(9-10-28)43-26-35-21-17-38(22-5-2-4-20(30)24(22)29(31,32)33)13-8-19(21)25(36-26)39-14-15-40(27(41)42)18(16-39)7-11-34/h2,4-5,18,23H,3,6-10,12-17H2,1H3,(H,41,42)
• InChIKey: CLUXMQCKQQJSQO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175271603) is 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1CCCC1C1(Oc2nc3c(c(N4CCN(C(=O)O)C(CC#N)C4)n2)CCN(c2cccc(F)c2C(F)(F)F)C3)CC1.

What is the InChIKey of 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is CLUXMQCKQQJSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N7O3/c1-37-12-3-6-23(37)28(9-10-28)43-26-35-21-17-38(22-5-2-4-20(30)24(22)29(31,32)33)13-8-19(21)25(36-26)39-14-15-40(27(41)42)18(16-39)7-11-34/h2,4-5,18,23H,3,6-10,12-17H2,1H3,(H,41,42).

What are the key properties of 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 603.62 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175271603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).