N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

C28H35F3N8O3 — CID 118139530

About N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide

N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 118139530) has the molecular formula C28H35F3N8O3 and a molecular weight of 588.64 g/mol. Its IUPAC name is N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• PubChem CID: 118139530
• Molecular Formula: C28H35F3N8O3
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.28
• IUPAC Name: N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C(C)(C)C(=O)NCC(F)(F)F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
• InChI: InChI=1S/C28H35F3N8O3/c1-17(2)42-22-14-38(15-22)26(41)33-11-20-7-6-19(10-18(20)3)23-8-9-32-25(37-23)36-21-12-35-39(13-21)27(4,5)24(40)34-16-28(29,30)31/h6-10,12-13,17,22H,11,14-16H2,1-5H3,(H,33,41)(H,34,40)(H,32,36,37)
• InChIKey: VGRAFEQUCSKTJJ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The IUPAC name of N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 118139530) is N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.

What is the SMILES notation for N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The canonical SMILES for N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C(C)(C)C(=O)NCC(F)(F)F)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1.

What is the InChIKey of N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

The InChIKey is VGRAFEQUCSKTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O3/c1-17(2)42-22-14-38(15-22)26(41)33-11-20-7-6-19(10-18(20)3)23-8-9-32-25(37-23)36-21-12-35-39(13-21)27(4,5)24(40)34-16-28(29,30)31/h6-10,12-13,17,22H,11,14-16H2,1-5H3,(H,33,41)(H,34,40)(H,32,36,37).

What are the key properties of N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?

N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-4-[2-[[1-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 118139530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).