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

C₅₉H₆₇FN₁₂O₇S — CID 169180004

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-[(3R)-pyrrolidin-3-yl]amino]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)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3R)-pyrrolidin-3-yl]amino]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 169180004) has the molecular formula C₅₉H₆₇FN₁₂O₇S and a molecular weight of 1107.33 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-[(3R)-pyrrolidin-3-yl]amino]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)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3R)-pyrrolidin-3-yl]amino]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: 169180004
• Molecular Formula: C₅₉H₆₇FN₁₂O₇S
• Molecular Weight: 1107.33 g/mol
• Exact Mass: 1106.50
• 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-[(3R)-pyrrolidin-3-yl]amino]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: 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)cc3)c2n1
• InChI: InChI=1S/C59H67FN12O7S/c1-31(2)53(58(76)71-25-41(74)20-49(71)57(75)64-48(27-73)38-14-16-39(17-15-38)55-34(5)62-30-80-55)72-26-47(68-69-72)37-10-8-35(9-11-37)29-78-54-51(50-33(4)45(60)22-46-44(50)24-63-67-46)42(36-12-13-36)21-43-52(54)65-59(79-28-32(3)77-7)66-56(43)70(6)40-18-19-61-23-40/h8-11,14-17,21-22,24,26,30-32,36,40-41,48-49,53,61,73-74H,12-13,18-20,23,25,27-29H2,1-7H3,(H,63,67)(H,64,75)/t32-,40+,41+,48-,49-,53-/m0/s1
• InChIKey: BJOUTCFXASRBDL-BDKDXSLXSA-N
• XLogP: 7.99
• TPSA: 230.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.33
LogP ≤ 5	7.99
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-[(3R)-pyrrolidin-3-yl]amino]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)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3R)-pyrrolidin-3-yl]amino]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 169180004) 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-[(3R)-pyrrolidin-3-yl]amino]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)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3R)-pyrrolidin-3-yl]amino]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)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3R)-pyrrolidin-3-yl]amino]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 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)cc3)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-[(3R)-pyrrolidin-3-yl]amino]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 BJOUTCFXASRBDL-BDKDXSLXSA-N. The full InChI is InChI=1S/C59H67FN12O7S/c1-31(2)53(58(76)71-25-41(74)20-49(71)57(75)64-48(27-73)38-14-16-39(17-15-38)55-34(5)62-30-80-55)72-26-47(68-69-72)37-10-8-35(9-11-37)29-78-54-51(50-33(4)45(60)22-46-44(50)24-63-67-46)42(36-12-13-36)21-43-52(54)65-59(79-28-32(3)77-7)66-56(43)70(6)40-18-19-61-23-40/h8-11,14-17,21-22,24,26,30-32,36,40-41,48-49,53,61,73-74H,12-13,18-20,23,25,27-29H2,1-7H3,(H,63,67)(H,64,75)/t32-,40+,41+,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-[(3R)-pyrrolidin-3-yl]amino]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)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3R)-pyrrolidin-3-yl]amino]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 1107.33 g/mol, XLogP of 7.99, 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-[(3R)-pyrrolidin-3-yl]amino]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 169180004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169180004 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.