(2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H74F5N11O7S — CID 170976137

About (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170976137) has the molecular formula C62H74F5N11O7S and a molecular weight of 1212.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170976137
• Molecular Formula: C62H74F5N11O7S
• Molecular Weight: 1212.40 g/mol
• Exact Mass: 1211.54
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCCCCCC(=O)N3CCN(c4ncc(-c5cc(NC(=O)c6ccc(F)cc6C(F)(F)F)c(N6C[C@@H](C)N(C)[C@@H](C)C6)cc5F)cn4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C62H74F5N11O7S/c1-36(2)56(60(83)78-34-45(79)26-52(78)59(82)71-39(5)41-14-16-42(17-15-41)57-40(6)70-35-86-57)53-29-54(73-85-53)84-24-12-10-8-9-11-13-55(80)75-20-22-76(23-21-75)61-68-30-43(31-69-61)47-27-50(51(28-49(47)64)77-32-37(3)74(7)38(4)33-77)72-58(81)46-19-18-44(63)25-48(46)62(65,66)67/h14-19,25,27-31,35-39,45,52,56,79H,8-13,20-24,26,32-34H2,1-7H3,(H,71,82)(H,72,81)/t37-,38+,39-,45+,52-,56+/m0/s1
• InChIKey: CHUHKMSUBLJSTM-SWSAYBITSA-N
• XLogP: 10.29
• TPSA: 202.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.40
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170976137) is (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCCCCCC(=O)N3CCN(c4ncc(-c5cc(NC(=O)c6ccc(F)cc6C(F)(F)F)c(N6C[C@@H](C)N(C)[C@@H](C)C6)cc5F)cn4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CHUHKMSUBLJSTM-SWSAYBITSA-N. The full InChI is InChI=1S/C62H74F5N11O7S/c1-36(2)56(60(83)78-34-45(79)26-52(78)59(82)71-39(5)41-14-16-42(17-15-41)57-40(6)70-35-86-57)53-29-54(73-85-53)84-24-12-10-8-9-11-13-55(80)75-20-22-76(23-21-75)61-68-30-43(31-69-61)47-27-50(51(28-49(47)64)77-32-37(3)74(7)38(4)33-77)72-58(81)46-19-18-44(63)25-48(46)62(65,66)67/h14-19,25,27-31,35-39,45,52,56,79H,8-13,20-24,26,32-34H2,1-7H3,(H,71,82)(H,72,81)/t37-,38+,39-,45+,52-,56+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1212.40 g/mol, XLogP of 10.29, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[8-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-8-oxooctoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170976137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).