benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

C31H37F6N7O7 — CID 175710699

About benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175710699) has the molecular formula C31H37F6N7O7 and a molecular weight of 733.67 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175710699
• Molecular Formula: C31H37F6N7O7
• Molecular Weight: 733.67 g/mol
• Exact Mass: 733.27
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H35N7O3.2C2HF3O2/c1-32-13-5-8-22(32)19-36-26-30-24-16-29-12-10-23(24)25(31-26)33-14-15-34(21(17-33)9-11-28)27(35)37-18-20-6-3-2-4-7-20;2*3-2(4,5)1(6)7/h2-4,6-7,21-22,29H,5,8-10,12-19H2,1H3;2*(H,6,7)/t21-,22-;;/m0../s1
• InChIKey: MUNFUUYJYAZFPB-IXOXMDGESA-N
• XLogP: 3.60
• TPSA: 181.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.67
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 175710699) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MUNFUUYJYAZFPB-IXOXMDGESA-N. The full InChI is InChI=1S/C27H35N7O3.2C2HF3O2/c1-32-13-5-8-22(32)19-36-26-30-24-16-29-12-10-23(24)25(31-26)33-14-15-34(21(17-33)9-11-28)27(35)37-18-20-6-3-2-4-7-20;2*3-2(4,5)1(6)7/h2-4,6-7,21-22,29H,5,8-10,12-19H2,1H3;2*(H,6,7)/t21-,22-;;/m0../s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 733.67 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175710699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).