5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C21H16ClF7N6O5S — CID 162336319

About 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)

5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162336319) has the molecular formula C21H16ClF7N6O5S and a molecular weight of 632.90 g/mol. Its IUPAC name is 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162336319
• Molecular Formula: C21H16ClF7N6O5S
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.05
• IUPAC Name: 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1[nH]c2nc(Sc3cnc(C#N)c(F)c3)nc(N3CC(O)C3)c2c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H14ClFN6OS.2C2HF3O2/c1-2-11-14(18)13-15(22-11)23-17(24-16(13)25-6-8(26)7-25)27-9-3-10(19)12(4-20)21-5-9;2*3-2(4,5)1(6)7/h3,5,8,26H,2,6-7H2,1H3,(H,22,23,24);2*(H,6,7)
• InChIKey: HGDDOEDZWQMYOT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 176.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.90
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 162336319) is 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is CCc1[nH]c2nc(Sc3cnc(C#N)c(F)c3)nc(N3CC(O)C3)c2c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HGDDOEDZWQMYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6OS.2C2HF3O2/c1-2-11-14(18)13-15(22-11)23-17(24-16(13)25-6-8(26)7-25)27-9-3-10(19)12(4-20)21-5-9;2*3-2(4,5)1(6)7/h3,5,8,26H,2,6-7H2,1H3,(H,22,23,24);2*(H,6,7).

What are the key properties of 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 632.90 g/mol, XLogP of 4.18, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162336319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).