1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile

C41H40F11N13O2 — CID 144740124

About 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile

1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 144740124) has the molecular formula C41H40F11N13O2 and a molecular weight of 955.84 g/mol. Its IUPAC name is 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 144740124
• Molecular Formula: C41H40F11N13O2
• Molecular Weight: 955.84 g/mol
• Exact Mass: 955.33
• IUPAC Name: 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile
• SMILES: CCC(F)C(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC(F)(F)C3)n2)C1.N#CCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC(F)(F)C3)n2)C1
• InChI: InChI=1S/C21H22F6N6O.C20H18F5N7O/c1-2-14(22)18(34)32-6-4-12(9-32)15-8-17(31-19(29-15)33-10-20(23,24)11-33)30-16-7-13(3-5-28-16)21(25,26)27;21-19(22)10-32(11-19)18-28-14(12-3-6-31(9-12)17(33)1-4-26)8-16(30-18)29-15-7-13(2-5-27-15)20(23,24)25/h3,5,7-8,12,14H,2,4,6,9-11H2,1H3,(H,28,29,30,31);2,5,7-8,12H,1,3,6,9-11H2,(H,27,28,29,30)
• InChIKey: FMDQHUJPDONHGJ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 172.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.84
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 144740124) is 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile is CCC(F)C(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC(F)(F)C3)n2)C1.N#CCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC(F)(F)C3)n2)C1.

What is the InChIKey of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile?

The InChIKey is FMDQHUJPDONHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N6O.C20H18F5N7O/c1-2-14(22)18(34)32-6-4-12(9-32)15-8-17(31-19(29-15)33-10-20(23,24)11-33)30-16-7-13(3-5-28-16)21(25,26)27;21-19(22)10-32(11-19)18-28-14(12-3-6-31(9-12)17(33)1-4-26)8-16(30-18)29-15-7-13(2-5-27-15)20(23,24)25/h3,5,7-8,12,14H,2,4,6,9-11H2,1H3,(H,28,29,30,31);2,5,7-8,12H,1,3,6,9-11H2,(H,27,28,29,30).

What are the key properties of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile?

1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 955.84 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2-fluorobutan-1-one;3-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 144740124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).