(2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C46H52F2N8O4S — CID 174204727

About (2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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 174204727) has the molecular formula C46H52F2N8O4S and a molecular weight of 851.04 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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: 174204727
• Molecular Formula: C46H52F2N8O4S
• Molecular Weight: 851.04 g/mol
• Exact Mass: 850.38
• IUPAC Name: (2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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(NC(=O)CN2CCN(c3ccc(-c4cnnc(-c5ccccc5C(F)F)c4)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H52F2N8O4S/c1-28(30-10-12-32(13-11-30)41-29(2)49-27-61-41)51-44(59)39-23-35(57)25-56(39)45(60)42(46(3,4)5)52-40(58)26-54-18-20-55(21-19-54)34-16-14-31(15-17-34)33-22-38(53-50-24-33)36-8-6-7-9-37(36)43(47)48/h6-17,22,24,27-28,35,39,42-43,57H,18-21,23,25-26H2,1-5H3,(H,51,59)(H,52,58)/t28-,35+,39-,42?/m0/s1
• InChIKey: VCMQHIGDZLURQU-AKQPIOMBSA-N
• XLogP: 6.67
• TPSA: 143.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.04
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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 174204727) is (2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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(NC(=O)CN2CCN(c3ccc(-c4cnnc(-c5ccccc5C(F)F)c4)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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 VCMQHIGDZLURQU-AKQPIOMBSA-N. The full InChI is InChI=1S/C46H52F2N8O4S/c1-28(30-10-12-32(13-11-30)41-29(2)49-27-61-41)51-44(59)39-23-35(57)25-56(39)45(60)42(46(3,4)5)52-40(58)26-54-18-20-55(21-19-54)34-16-14-31(15-17-34)33-22-38(53-50-24-33)36-8-6-7-9-37(36)43(47)48/h6-17,22,24,27-28,35,39,42-43,57H,18-21,23,25-26H2,1-5H3,(H,51,59)(H,52,58)/t28-,35+,39-,42?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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 851.04 g/mol, XLogP of 6.67, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[4-[4-[6-[2-(difluoromethyl)phenyl]pyridazin-4-yl]phenyl]piperazin-1-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 174204727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).