(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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

C₆₀H₆₇FN₁₂O₇S — CID 169179990

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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 169179990) has the molecular formula C₆₀H₆₇FN₁₂O₇S and a molecular weight of 1119.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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: 169179990
• Molecular Formula: C₆₀H₆₇FN₁₂O₇S
• Molecular Weight: 1119.34 g/mol
• Exact Mass: 1118.50
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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: Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N(C)[C@H]6CCNC6)nc(OC[C@H]6CCCO6)nc45)cc3)nn2)cc1
• InChI: InChI=1S/C60H67FN12O7S/c1-32(2)54(59(77)72-26-41(75)21-50(72)58(76)65-49(28-74)38-14-16-39(17-15-38)56-34(4)63-31-81-56)73-27-48(69-70-73)37-10-8-35(9-11-37)29-79-55-52(51-33(3)46(61)23-47-45(51)25-64-68-47)43(36-12-13-36)22-44-53(55)66-60(80-30-42-7-6-20-78-42)67-57(44)71(5)40-18-19-62-24-40/h8-11,14-17,22-23,25,27,31-32,36,40-42,49-50,54,62,74-75H,6-7,12-13,18-21,24,26,28-30H2,1-5H3,(H,64,68)(H,65,76)/t40-,41+,42+,49-,50-,54-/m0/s1
• InChIKey: PTIVMSUWJPNHGE-CFYZPRCISA-N
• XLogP: 8.13
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.34
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)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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 169179990) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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 Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N(C)[C@H]6CCNC6)nc(OC[C@H]6CCCO6)nc45)cc3)nn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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 PTIVMSUWJPNHGE-CFYZPRCISA-N. The full InChI is InChI=1S/C60H67FN12O7S/c1-32(2)54(59(77)72-26-41(75)21-50(72)58(76)65-49(28-74)38-14-16-39(17-15-38)56-34(4)63-31-81-56)73-27-48(69-70-73)37-10-8-35(9-11-37)29-79-55-52(51-33(3)46(61)23-47-45(51)25-64-68-47)43(36-12-13-36)22-44-53(55)66-60(80-30-42-7-6-20-78-42)67-57(44)71(5)40-18-19-62-24-40/h8-11,14-17,22-23,25,27,31-32,36,40-42,49-50,54,62,74-75H,6-7,12-13,18-21,24,26,28-30H2,1-5H3,(H,64,68)(H,65,76)/t40-,41+,42+,49-,50-,54-/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)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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 1119.34 g/mol, XLogP of 8.13, 19 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)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]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 169179990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169179990 — identifiers, structure, computed properties (public domain)

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