deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid

C63H81F6N13O5 — CID 158593857

About deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid

deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid (PubChem CID 158593857) has the molecular formula C63H81F6N13O5 and a molecular weight of 1215.42 g/mol. Its IUPAC name is deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

• Compound Name: deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid
• PubChem CID: 158593857
• Molecular Formula: C63H81F6N13O5
• Molecular Weight: 1215.42 g/mol
• Exact Mass: 1214.65
• IUPAC Name: deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid
• SMILES: O=C(O)/C=C/C(F)(F)F.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/C(F)(F)F.[H][2H]
• InChI: InChI=1S/C31H38F3N7O2.C28H38N6O.C4H3F3O2.H2/c1-21-7-5-9-27(22(21)2)39-14-11-25-26(19-39)36-30(43-20-23-8-6-13-38(23)4)37-29(25)40-15-16-41(24(18-40)17-35-3)28(42)10-12-31(32,33)34;1-20-8-5-11-26(21(20)2)33-15-12-24-25(18-33)30-28(35-19-23-10-7-13-32(23)4)31-27(24)34-14-6-9-22(17-34)16-29-3;5-4(6,7)2-1-3(8)9;/h5,7,9-10,12,23-24H,6,8,11,13-20H2,1-2,4H3;5,8,11,22-23H,6-7,9-10,12-19H2,1-2,4H3;1-2H,(H,8,9);1H/b12-10+;;2-1+;/t23-,24-;22-,23-;;/m00../s1/i;;;1+1
• InChIKey: HUTVCOCHCHBCIM-DHMHUQQWSA-N
• XLogP: 9.88
• TPSA: 155.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.42
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid?

The IUPAC name of deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid (CID 158593857) is deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid.

What is the SMILES notation for deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid?

The canonical SMILES for deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid is O=C(O)/C=C/C(F)(F)F.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(C)c2C)C3)CCN1C(=O)/C=C/C(F)(F)F.[H][2H].

What is the InChIKey of deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid?

The InChIKey is HUTVCOCHCHBCIM-DHMHUQQWSA-N. The full InChI is InChI=1S/C31H38F3N7O2.C28H38N6O.C4H3F3O2.H2/c1-21-7-5-9-27(22(21)2)39-14-11-25-26(19-39)36-30(43-20-23-8-6-13-38(23)4)37-29(25)40-15-16-41(24(18-40)17-35-3)28(42)10-12-31(32,33)34;1-20-8-5-11-26(21(20)2)33-15-12-24-25(18-33)30-28(35-19-23-10-7-13-32(23)4)31-27(24)34-14-6-9-22(17-34)16-29-3;5-4(6,7)2-1-3(8)9;/h5,7,9-10,12,23-24H,6,8,11,13-20H2,1-2,4H3;5,8,11,22-23H,6-7,9-10,12-19H2,1-2,4H3;1-2H,(H,8,9);1H/b12-10+;;2-1+;/t23-,24-;22-,23-;;/m00../s1/i;;;1+1.

What are the key properties of deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid?

deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 1215.42 g/mol, XLogP of 9.88, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;7-(2,3-dimethylphenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(E)-1-[(2R)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one;(E)-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 158593857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).