(2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C65H81F5N12O6S — CID 170976184

About (2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170976184) has the molecular formula C65H81F5N12O6S and a molecular weight of 1253.50 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170976184
• Molecular Formula: C65H81F5N12O6S
• Molecular Weight: 1253.50 g/mol
• Exact Mass: 1252.60
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)CN2CCC3(CCC(C(=O)N4CCN(c5ncc(-c6cc(NC(=O)c7ccc(F)cc7C(F)(F)F)c(N7C[C@@H](C)N(C)[C@@H](C)C7)cc6F)cn5)CC4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C65H81F5N12O6S/c1-38-33-81(34-39(2)77(38)8)53-30-51(67)49(29-52(53)75-58(85)48-14-13-46(66)27-50(48)65(68,69)70)45-31-71-62(72-32-45)80-25-23-79(24-26-80)60(87)44-15-17-64(18-16-44)19-21-78(22-20-64)36-55(84)76-57(63(5,6)7)61(88)82-35-47(83)28-54(82)59(86)74-40(3)42-9-11-43(12-10-42)56-41(4)73-37-89-56/h9-14,27,29-32,37-40,44,47,54,57,83H,15-26,28,33-36H2,1-8H3,(H,74,86)(H,75,85)(H,76,84)/t38-,39+,40-,47+,54-,57+/m0/s1
• InChIKey: UKXODVXTDAQUQZ-JWVSLPGKSA-N
• XLogP: 8.94
• TPSA: 199.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.50
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170976184) is (2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-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](NC(=O)CN2CCC3(CCC(C(=O)N4CCN(c5ncc(-c6cc(NC(=O)c7ccc(F)cc7C(F)(F)F)c(N7C[C@@H](C)N(C)[C@@H](C)C7)cc6F)cn5)CC4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is UKXODVXTDAQUQZ-JWVSLPGKSA-N. The full InChI is InChI=1S/C65H81F5N12O6S/c1-38-33-81(34-39(2)77(38)8)53-30-51(67)49(29-52(53)75-58(85)48-14-13-46(66)27-50(48)65(68,69)70)45-31-71-62(72-32-45)80-25-23-79(24-26-80)60(87)44-15-17-64(18-16-44)19-21-78(22-20-64)36-55(84)76-57(63(5,6)7)61(88)82-35-47(83)28-54(82)59(86)74-40(3)42-9-11-43(12-10-42)56-41(4)73-37-89-56/h9-14,27,29-32,37-40,44,47,54,57,83H,15-26,28,33-36H2,1-8H3,(H,74,86)(H,75,85)(H,76,84)/t38-,39+,40-,47+,54-,57+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1253.50 g/mol, XLogP of 8.94, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[9-[4-[5-[2-fluoro-5-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azaspiro[5.5]undecan-3-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170976184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).