(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H66ClF2N11O8 — CID 156885057

About (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885057) has the molecular formula C61H66ClF2N11O8 and a molecular weight of 1154.72 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156885057
• Molecular Formula: C61H66ClF2N11O8
• Molecular Weight: 1154.72 g/mol
• Exact Mass: 1153.48
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCCN3CCC(C)(COc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6ccnn6C)cc5)C(C)C)on4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C61H66ClF2N11O8/c1-35(2)52(59(80)75-33-43(77)29-49(75)57(78)67-37(4)38-11-13-39(14-12-38)48-16-20-66-71(48)6)50-31-51(70-83-50)82-34-61(5)17-21-72(22-18-61)25-26-81-60-68-55-46(56(69-60)73-23-24-74(58(79)36(3)63)41(32-73)15-19-65)30-47(62)53(54(55)64)45-28-42(76)27-40-9-7-8-10-44(40)45/h7-14,16,20,27-28,30-31,35,37,41,43,49,52,76-77H,3,15,17-18,21-26,29,32-34H2,1-2,4-6H3,(H,67,78)/t37-,41-,43+,49-,52+/m0/s1
• InChIKey: WEIMINIUIDITRO-IZXQJTMQSA-N
• XLogP: 8.89
• TPSA: 228.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.72
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885057) is (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=C(F)C(=O)N1CCN(c2nc(OCCN3CCC(C)(COc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6ccnn6C)cc5)C(C)C)on4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WEIMINIUIDITRO-IZXQJTMQSA-N. The full InChI is InChI=1S/C61H66ClF2N11O8/c1-35(2)52(59(80)75-33-43(77)29-49(75)57(78)67-37(4)38-11-13-39(14-12-38)48-16-20-66-71(48)6)50-31-51(70-83-50)82-34-61(5)17-21-72(22-18-61)25-26-81-60-68-55-46(56(69-60)73-23-24-74(58(79)36(3)63)41(32-73)15-19-65)30-47(62)53(54(55)64)45-28-42(76)27-40-9-7-8-10-44(40)45/h7-14,16,20,27-28,30-31,35,37,41,43,49,52,76-77H,3,15,17-18,21-26,29,32-34H2,1-2,4-6H3,(H,67,78)/t37-,41-,43+,49-,52+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1154.72 g/mol, XLogP of 8.89, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[[1-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-4-methylpiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).