(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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

C₆₀H₆₉FN₁₂O₇S — CID 169179974

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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 169179974) has the molecular formula C₆₀H₆₉FN₁₂O₇S and a molecular weight of 1121.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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: 169179974
• Molecular Formula: C₆₀H₆₉FN₁₂O₇S
• Molecular Weight: 1121.35 g/mol
• Exact Mass: 1120.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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: CCN(c1nc(OC[C@H](C)OC)nc2c(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)cc3)c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc12)[C@H]1CCNC1
• InChI: InChI=1S/C60H69FN12O7S/c1-8-71(41-19-20-62-24-41)57-44-22-43(37-13-14-37)52(51-34(5)46(61)23-47-45(51)25-64-68-47)55(53(44)66-60(67-57)80-29-33(4)78-7)79-30-36-9-11-38(12-10-36)48-27-73(70-69-48)54(32(2)3)59(77)72-26-42(75)21-50(72)58(76)65-49(28-74)39-15-17-40(18-16-39)56-35(6)63-31-81-56/h9-12,15-18,22-23,25,27,31-33,37,41-42,49-50,54,62,74-75H,8,13-14,19-21,24,26,28-30H2,1-7H3,(H,64,68)(H,65,76)/t33-,41-,42+,49-,50-,54-/m0/s1
• InChIKey: YNKUDLAHSADKNV-PUCRDEOESA-N
• XLogP: 8.38
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.35
LogP ≤ 5	8.38
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-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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 169179974) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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 CCN(c1nc(OC[C@H](C)OC)nc2c(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)cc3)c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc12)[C@H]1CCNC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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 YNKUDLAHSADKNV-PUCRDEOESA-N. The full InChI is InChI=1S/C60H69FN12O7S/c1-8-71(41-19-20-62-24-41)57-44-22-43(37-13-14-37)52(51-34(5)46(61)23-47-45(51)25-64-68-47)55(53(44)66-60(67-57)80-29-33(4)78-7)79-30-36-9-11-38(12-10-36)48-27-73(70-69-48)54(32(2)3)59(77)72-26-42(75)21-50(72)58(76)65-49(28-74)39-15-17-40(18-16-39)56-35(6)63-31-81-56/h9-12,15-18,22-23,25,27,31-33,37,41-42,49-50,54,62,74-75H,8,13-14,19-21,24,26,28-30H2,1-7H3,(H,64,68)(H,65,76)/t33-,41-,42+,49-,50-,54-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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 1121.35 g/mol, XLogP of 8.38, 21 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-4-[ethyl-[(3S)-pyrrolidin-3-yl]amino]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]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 169179974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169179974 — identifiers, structure, computed properties (public domain)

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