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

C59H64ClF2N9O8S — CID 156885399

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

(2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885399) has the molecular formula C59H64ClF2N9O8S and a molecular weight of 1132.73 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156885399
• Molecular Formula: C59H64ClF2N9O8S
• Molecular Weight: 1132.73 g/mol
• Exact Mass: 1131.43
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=C(F)C(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(COc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C59H64ClF2N9O8S/c1-32(2)50(58(76)71-29-42(73)25-47(71)56(74)64-35(5)38-11-13-39(14-12-38)54-36(6)63-31-80-54)48-27-49(67-79-48)77-30-37-15-17-68(18-16-37)28-33(3)78-59-65-53-45(55(66-59)69-19-21-70(22-20-69)57(75)34(4)61)26-46(60)51(52(53)62)44-24-41(72)23-40-9-7-8-10-43(40)44/h7-14,23-24,26-27,31-33,35,37,42,47,50,72-73H,4,15-22,25,28-30H2,1-3,5-6H3,(H,64,74)/t33-,35+,42-,47+,50-/m1/s1
• InChIKey: BSXFGGWKMDRWDQ-KEZCCZRFSA-N
• XLogP: 9.64
• TPSA: 199.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.73
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885399) is (2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=C(F)C(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(COc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

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

The InChIKey is BSXFGGWKMDRWDQ-KEZCCZRFSA-N. The full InChI is InChI=1S/C59H64ClF2N9O8S/c1-32(2)50(58(76)71-29-42(73)25-47(71)56(74)64-35(5)38-11-13-39(14-12-38)54-36(6)63-31-80-54)48-27-49(67-79-48)77-30-37-15-17-68(18-16-37)28-33(3)78-59-65-53-45(55(66-59)69-19-21-70(22-20-69)57(75)34(4)61)26-46(60)51(52(53)62)44-24-41(72)23-40-9-7-8-10-43(40)44/h7-14,23-24,26-27,31-33,35,37,42,47,50,72-73H,4,15-22,25,28-30H2,1-3,5-6H3,(H,64,74)/t33-,35+,42-,47+,50-/m1/s1.

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

(2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1132.73 g/mol, XLogP of 9.64, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[[1-[(2R)-2-[6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).