2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C59H69F8N13O5 — CID 167672756

About 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 167672756) has the molecular formula C59H69F8N13O5 and a molecular weight of 1192.27 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 167672756
• Molecular Formula: C59H69F8N13O5
• Molecular Weight: 1192.27 g/mol
• Exact Mass: 1191.54
• IUPAC Name: 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: C=C(F)C(=O)O.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C29H33F4N7O2.C27H33F3N6O.C3H3FO2/c1-19(30)27(41)40-14-13-39(16-21(40)15-34-2)26-22-10-12-38(25-9-5-4-8-23(25)29(31,32)33)17-24(22)35-28(36-26)42-18-20-7-6-11-37(20)3;1-31-15-19-7-5-13-36(16-19)25-21-11-14-35(24-10-4-3-9-22(24)27(28,29)30)17-23(21)32-26(33-25)37-18-20-8-6-12-34(20)2;1-2(4)3(5)6/h4-5,8-9,20-21H,1,6-7,10-18H2,3H3;3-4,9-10,19-20H,5-8,11-18H2,2H3;1H2,(H,5,6)/t20-,21-;19-,20-;/m00./s1
• InChIKey: UJFFONHTSPBWCU-WUKQZVRPSA-N
• XLogP: 9.17
• TPSA: 155.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.27
LogP ≤ 5	9.17
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 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 167672756) is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

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

The canonical SMILES for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is C=C(F)C(=O)O.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is UJFFONHTSPBWCU-WUKQZVRPSA-N. The full InChI is InChI=1S/C29H33F4N7O2.C27H33F3N6O.C3H3FO2/c1-19(30)27(41)40-14-13-39(16-21(40)15-34-2)26-22-10-12-38(25-9-5-4-8-23(25)29(31,32)33)17-24(22)35-28(36-26)42-18-20-7-6-11-37(20)3;1-31-15-19-7-5-13-36(16-19)25-21-11-14-35(24-10-4-3-9-22(24)27(28,29)30)17-23(21)32-26(33-25)37-18-20-8-6-12-34(20)2;1-2(4)3(5)6/h4-5,8-9,20-21H,1,6-7,10-18H2,3H3;3-4,9-10,19-20H,5-8,11-18H2,2H3;1H2,(H,5,6)/t20-,21-;19-,20-;/m00./s1.

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

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 1192.27 g/mol, XLogP of 9.17, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 167672756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).