(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one

C22H18F2N6O2 — CID 161350978

About (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one

(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one (PubChem CID 161350978) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one
• PubChem CID: 161350978
• Molecular Formula: C22H18F2N6O2
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.15
• IUPAC Name: (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one
• SMILES: O=C1CCC[C@@H]1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C22H18F2N6O2/c23-14-5-2-1-4-13(14)12-30-19(16-8-9-32-29-16)10-18(28-30)22-25-11-15(24)21(27-22)26-17-6-3-7-20(17)31/h1-2,4-5,8-11,17H,3,6-7,12H2,(H,25,26,27)/t17-/m0/s1
• InChIKey: VNXOZEJIVAGBIJ-KRWDZBQOSA-N
• XLogP: 3.86
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one?

The IUPAC name of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one (CID 161350978) is (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one.

What is the SMILES notation for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one?

The canonical SMILES for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one is O=C1CCC[C@@H]1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

What is the InChIKey of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one?

The InChIKey is VNXOZEJIVAGBIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c23-14-5-2-1-4-13(14)12-30-19(16-8-9-32-29-16)10-18(28-30)22-25-11-15(24)21(27-22)26-17-6-3-7-20(17)31/h1-2,4-5,8-11,17H,3,6-7,12H2,(H,25,26,27)/t17-/m0/s1.

What are the key properties of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one?

(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one has a molecular weight of 436.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one is sourced from PubChem (CID 161350978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).