(2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H55FN10O7S — CID 155719437

About (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155719437) has the molecular formula C49H55FN10O7S and a molecular weight of 947.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155719437
• Molecular Formula: C49H55FN10O7S
• Molecular Weight: 947.11 g/mol
• Exact Mass: 946.40
• IUPAC Name: (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)COCC(=O)NC[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)c2n1
• InChI: InChI=1S/C49H55FN10O7S/c1-29-45(68-28-54-29)32-11-9-30(10-12-32)22-53-47(64)38-21-34(61)25-60(38)48(65)35(49(2,3)4)23-51-40(62)26-67-27-41(63)59-19-17-58(18-20-59)33-15-13-31(14-16-33)43-44-37(56-57-43)24-52-46(55-44)42-36(50)7-6-8-39(42)66-5/h6-16,24,28,34-35,38,61H,17-23,25-27H2,1-5H3,(H,51,62)(H,53,64)(H,56,57)/t34-,35-,38+/m1/s1
• InChIKey: MTSHBPSWIJFIIY-XRRFYDIFSA-N
• XLogP: 4.99
• TPSA: 208.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.11
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155719437) is (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C(=O)COCC(=O)NC[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)c2n1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MTSHBPSWIJFIIY-XRRFYDIFSA-N. The full InChI is InChI=1S/C49H55FN10O7S/c1-29-45(68-28-54-29)32-11-9-30(10-12-32)22-53-47(64)38-21-34(61)25-60(38)48(65)35(49(2,3)4)23-51-40(62)26-67-27-41(63)59-19-17-58(18-20-59)33-15-13-31(14-16-33)43-44-37(56-57-43)24-52-46(55-44)42-36(50)7-6-8-39(42)66-5/h6-16,24,28,34-35,38,61H,17-23,25-27H2,1-5H3,(H,51,62)(H,53,64)(H,56,57)/t34-,35-,38+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 947.11 g/mol, XLogP of 4.99, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[[[2-[2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]acetyl]amino]methyl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155719437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).