benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane

C67H79F7N16O6 — CID 161352872

About benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane

benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane (PubChem CID 161352872) has the molecular formula C67H79F7N16O6 and a molecular weight of 1337.46 g/mol. Its IUPAC name is benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane.

Molecular Properties

• Compound Name: benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane
• PubChem CID: 161352872
• Molecular Formula: C67H79F7N16O6
• Molecular Weight: 1337.46 g/mol
• Exact Mass: 1336.63
• IUPAC Name: benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane
• SMILES: C.Fc1ncccc1C(F)(F)F.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ncccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H37F3N8O3.C27H35N7O3.C6H3F4N.CH4/c1-37-18-25-19-43(16-17-44(25)32(45)47-21-23-8-4-3-5-9-23)29-26-12-15-42(30-27(33(34,35)36)11-6-13-38-30)20-28(26)39-31(40-29)46-22-24-10-7-14-41(24)2;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;7-5-4(6(8,9)10)2-1-3-11-5;/h3-6,8-9,11,13,24-25H,7,10,12,14-22H2,2H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;1-3H;1H4/t24-,25?;21-,22?;;/m00../s1
• InChIKey: VODOPTQUVNPYJE-NUCMZLGLSA-N
• XLogP: 9.89
• TPSA: 191.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.46
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane?

The IUPAC name of benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane (CID 161352872) is benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane.

What is the SMILES notation for benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane?

The canonical SMILES for benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane is C.Fc1ncccc1C(F)(F)F.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ncccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane?

The InChIKey is VODOPTQUVNPYJE-NUCMZLGLSA-N. The full InChI is InChI=1S/C33H37F3N8O3.C27H35N7O3.C6H3F4N.CH4/c1-37-18-25-19-43(16-17-44(25)32(45)47-21-23-8-4-3-5-9-23)29-26-12-15-42(30-27(33(34,35)36)11-6-13-38-30)20-28(26)39-31(40-29)46-22-24-10-7-14-41(24)2;1-28-15-22-17-33(13-14-34(22)27(35)37-18-20-7-4-3-5-8-20)25-23-10-11-29-16-24(23)30-26(31-25)36-19-21-9-6-12-32(21)2;7-5-4(6(8,9)10)2-1-3-11-5;/h3-6,8-9,11,13,24-25H,7,10,12,14-22H2,2H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;1-3H;1H4/t24-,25?;21-,22?;;/m00../s1.

What are the key properties of benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane?

benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane has a molecular weight of 1337.46 g/mol, XLogP of 9.89, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoro-3-(trifluoromethyl)pyridine;methane is sourced from PubChem (CID 161352872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).