(3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate

C41H41F3N7O6S- — CID 169132668

About (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate

(3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate (PubChem CID 169132668) has the molecular formula C41H41F3N7O6S- and a molecular weight of 816.88 g/mol. Its IUPAC name is (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate.

Molecular Properties

• Compound Name: (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate
• PubChem CID: 169132668
• Molecular Formula: C41H41F3N7O6S-
• Molecular Weight: 816.88 g/mol
• Exact Mass: 816.28
• IUPAC Name: (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate
• SMILES: C[C@H](NC(=O)[C@@H]1C[C@@H]([O-])CN1C(=O)[C@@H](NC(=O)COc1ccc(-c2cc(-c3cc(F)ccc3O)nnc2N)cc1)C(C)(C)C)c1ccc(-c2scnc2C(F)F)cc1
• InChI: InChI=1S/C41H41F3N7O6S/c1-21(22-5-7-24(8-6-22)35-34(37(43)44)46-20-58-35)47-39(55)31-16-26(52)18-51(31)40(56)36(41(2,3)4)48-33(54)19-57-27-12-9-23(10-13-27)28-17-30(49-50-38(28)45)29-15-25(42)11-14-32(29)53/h5-15,17,20-21,26,31,36-37,53H,16,18-19H2,1-4H3,(H2,45,50)(H,47,55)(H,48,54)/q-1/t21-,26+,31-,36+/m0/s1
• InChIKey: UADXNRPBXNCIJE-UVVNHRHDSA-N
• XLogP: 5.42
• TPSA: 195.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.88
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate?

The IUPAC name of (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate (CID 169132668) is (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate.

What is the SMILES notation for (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate?

The canonical SMILES for (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate is C[C@H](NC(=O)[C@@H]1C[C@@H]([O-])CN1C(=O)[C@@H](NC(=O)COc1ccc(-c2cc(-c3cc(F)ccc3O)nnc2N)cc1)C(C)(C)C)c1ccc(-c2scnc2C(F)F)cc1.

What is the InChIKey of (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate?

The InChIKey is UADXNRPBXNCIJE-UVVNHRHDSA-N. The full InChI is InChI=1S/C41H41F3N7O6S/c1-21(22-5-7-24(8-6-22)35-34(37(43)44)46-20-58-35)47-39(55)31-16-26(52)18-51(31)40(56)36(41(2,3)4)48-33(54)19-57-27-12-9-23(10-13-27)28-17-30(49-50-38(28)45)29-15-25(42)11-14-32(29)53/h5-15,17,20-21,26,31,36-37,53H,16,18-19H2,1-4H3,(H2,45,50)(H,47,55)(H,48,54)/q-1/t21-,26+,31-,36+/m0/s1.

What are the key properties of (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate?

(3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate has a molecular weight of 816.88 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-[(2S)-2-[[2-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethyl]carbamoyl]pyrrolidin-3-olate is sourced from PubChem (CID 169132668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).