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

C59H66F2N12O7S — CID 176800091

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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 176800091) 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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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: 176800091
• Molecular Formula: C59H66F2N12O7S
• Molecular Weight: 1125.32 g/mol
• Exact Mass: 1124.49
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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](CF)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/C59H66F2N12O7S/c1-31(2)53(58(77)72-25-40(75)19-49(72)57(76)65-48(27-74)37-13-15-38(16-14-37)55-33(4)63-30-81-55)73-26-47(69-70-73)36-9-7-34(8-10-36)28-79-54-51(50-32(3)45(61)21-46-44(50)24-64-68-46)42(35-11-12-35)20-43-52(54)66-59(80-29-41(22-60)78-6)67-56(43)71(5)39-17-18-62-23-39/h7-10,13-16,20-21,24,26,30-31,35,39-41,48-49,53,62,74-75H,11-12,17-19,22-23,25,27-29H2,1-6H3,(H,64,68)(H,65,76)/t39-,40+,41-,48-,49-,53-/m0/s1
• InChIKey: ZEPNSHKPBGCYCP-NOOZXODNSA-N
• XLogP: 7.94
• 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	1125.32
LogP ≤ 5	7.94
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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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 176800091) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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](CF)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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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 ZEPNSHKPBGCYCP-NOOZXODNSA-N. The full InChI is InChI=1S/C59H66F2N12O7S/c1-31(2)53(58(77)72-25-40(75)19-49(72)57(76)65-48(27-74)37-13-15-38(16-14-37)55-33(4)63-30-81-55)73-26-47(69-70-73)36-9-7-34(8-10-36)28-79-54-51(50-32(3)45(61)21-46-44(50)24-64-68-46)42(35-11-12-35)20-43-52(54)66-59(80-29-41(22-60)78-6)67-56(43)71(5)39-17-18-62-23-39/h7-10,13-16,20-21,24,26,30-31,35,39-41,48-49,53,62,74-75H,11-12,17-19,22-23,25,27-29H2,1-6H3,(H,64,68)(H,65,76)/t39-,40+,41-,48-,49-,53-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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 1125.32 g/mol, XLogP of 7.94, 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-2-[(2R)-3-fluoro-2-methoxypropoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-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 176800091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).