tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride

C66H80ClF10N15O8 — CID 160902451

About tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride

tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride (PubChem CID 160902451) has the molecular formula C66H80ClF10N15O8 and a molecular weight of 1436.90 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride
• PubChem CID: 160902451
• Molecular Formula: C66H80ClF10N15O8
• Molecular Weight: 1436.90 g/mol
• Exact Mass: 1435.58
• IUPAC Name: tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H37F5N8O4.C30H36F5N7O3.C3H3ClO.CH4/c1-6-26(46)44-10-9-43(16-21(44)12-38-5)28-22-7-8-42(25-14-39-13-23(34)27(25)32(35,36)37)17-24(22)40-29(41-28)48-18-20-11-19(33)15-45(20)30(47)49-31(2,3)4;1-29(2,3)45-28(43)42-15-19(31)10-20(42)17-44-27-38-23-16-40(24-13-37-12-22(32)25(24)30(33,34)35)9-7-21(23)26(39-27)41-8-5-6-18(14-41)11-36-4;1-2-3(4)5;/h6,13-14,19-21H,1,7-12,15-18H2,2-4H3;12-13,18-20H,5-11,14-17H2,1-3H3;2H,1H2;1H4/t19-,20+,21+;18-,19+,20-;;/m10../s1
• InChIKey: SPRNZCKAKUGWOO-JPDDNFBTSA-N
• XLogP: 11.47
• TPSA: 213.94 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.90
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride?

The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride (CID 160902451) is tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride?

The InChIKey is SPRNZCKAKUGWOO-JPDDNFBTSA-N. The full InChI is InChI=1S/C32H37F5N8O4.C30H36F5N7O3.C3H3ClO.CH4/c1-6-26(46)44-10-9-43(16-21(44)12-38-5)28-22-7-8-42(25-14-39-13-23(34)27(25)32(35,36)37)17-24(22)40-29(41-28)48-18-20-11-19(33)15-45(20)30(47)49-31(2,3)4;1-29(2,3)45-28(43)42-15-19(31)10-20(42)17-44-27-38-23-16-40(24-13-37-12-22(32)25(24)30(33,34)35)9-7-21(23)26(39-27)41-8-5-6-18(14-41)11-36-4;1-2-3(4)5;/h6,13-14,19-21H,1,7-12,15-18H2,2-4H3;12-13,18-20H,5-11,14-17H2,1-3H3;2H,1H2;1H4/t19-,20+,21+;18-,19+,20-;;/m10../s1.

What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride?

tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride has a molecular weight of 1436.90 g/mol, XLogP of 11.47, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-fluoro-2-[[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate;methane;prop-2-enoyl chloride is sourced from PubChem (CID 160902451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).