(3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one

C29H33F3N4O3S — CID 148640486

About (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one

(3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 148640486) has the molecular formula C29H33F3N4O3S and a molecular weight of 574.67 g/mol. Its IUPAC name is (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one
• PubChem CID: 148640486
• Molecular Formula: C29H33F3N4O3S
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.22
• IUPAC Name: (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one
• SMILES: CCC(=O)Cc1nc(C)c(C(=O)C[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(NCC(F)F)c4F)C3)cc2)s1
• InChI: InChI=1S/C29H33F3N4O3S/c1-4-20(37)14-26-35-18(3)28(40-26)24(38)13-17(2)19-5-7-21(8-6-19)39-22-10-12-36(16-22)23-9-11-33-29(27(23)32)34-15-25(30)31/h5-9,11,17,22,25H,4,10,12-16H2,1-3H3,(H,33,34)/t17-,22-/m1/s1
• InChIKey: NJXOMFWDDIKQFD-VGOFRKELSA-N
• XLogP: 6.22
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one?

The IUPAC name of (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one (CID 148640486) is (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one.

What is the SMILES notation for (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one?

The canonical SMILES for (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one is CCC(=O)Cc1nc(C)c(C(=O)C[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(NCC(F)F)c4F)C3)cc2)s1.

What is the InChIKey of (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one?

The InChIKey is NJXOMFWDDIKQFD-VGOFRKELSA-N. The full InChI is InChI=1S/C29H33F3N4O3S/c1-4-20(37)14-26-35-18(3)28(40-26)24(38)13-17(2)19-5-7-21(8-6-19)39-22-10-12-36(16-22)23-9-11-33-29(27(23)32)34-15-25(30)31/h5-9,11,17,22,25H,4,10,12-16H2,1-3H3,(H,33,34)/t17-,22-/m1/s1.

What are the key properties of (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one?

(3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 574.67 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(3R)-1-[2-(2,2-difluoroethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-1-[4-methyl-2-(2-oxobutyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 148640486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).