(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C₅₉H₆₆F₂N₁₂O₇S — CID 169179982

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169179982) has the molecular formula C₅₉H₆₆F₂N₁₂O₇S and a molecular weight of 1125.32 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169179982
• Molecular Formula: C₅₉H₆₆F₂N₁₂O₇S
• Molecular Weight: 1125.32 g/mol
• Exact Mass: 1124.49
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N(C)[C@H]2CCNC2)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6scnc6C)cc5)C(C)C)nn4)c(F)c3)c2n1
• InChI: InChI=1S/C59H66F2N12O7S/c1-30(2)53(58(77)72-24-39(75)19-49(72)57(76)65-48(26-74)36-11-13-37(14-12-36)55-33(5)63-29-81-55)73-25-47(69-70-73)40-15-8-34(18-45(40)61)28-79-54-51(50-32(4)44(60)21-46-43(50)23-64-68-46)41(35-9-10-35)20-42-52(54)66-59(80-27-31(3)78-7)67-56(42)71(6)38-16-17-62-22-38/h8,11-15,18,20-21,23,25,29-31,35,38-39,48-49,53,62,74-75H,9-10,16-17,19,22,24,26-28H2,1-7H3,(H,64,68)(H,65,76)/t31-,38-,39+,48-,49-,53-/m0/s1
• InChIKey: CCESGDCSOZXANG-IDOXILAVSA-N
• XLogP: 8.13
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.32
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169179982) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N(C)[C@H]2CCNC2)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6scnc6C)cc5)C(C)C)nn4)c(F)c3)c2n1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CCESGDCSOZXANG-IDOXILAVSA-N. The full InChI is InChI=1S/C59H66F2N12O7S/c1-30(2)53(58(77)72-24-39(75)19-49(72)57(76)65-48(26-74)36-11-13-37(14-12-36)55-33(5)63-29-81-55)73-25-47(69-70-73)40-15-8-34(18-45(40)61)28-79-54-51(50-32(4)44(60)21-46-43(50)23-64-68-46)41(35-9-10-35)20-42-52(54)66-59(80-27-31(3)78-7)67-56(42)71(6)38-16-17-62-22-38/h8,11-15,18,20-21,23,25,29-31,35,38-39,48-49,53,62,74-75H,9-10,16-17,19,22,24,26-28H2,1-7H3,(H,64,68)(H,65,76)/t31-,38-,39+,48-,49-,53-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1125.32 g/mol, XLogP of 8.13, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]-2-fluorophenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169179982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169179982 — identifiers, structure, computed properties (public domain)

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