1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea

C16H20FN5O2 — CID 97222896

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea (PubChem CID 97222896) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea
• PubChem CID: 97222896
• Molecular Formula: C16H20FN5O2
• Molecular Weight: 333.37 g/mol
• Exact Mass: 333.16
• IUPAC Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea
• SMILES: Cc1nc(CNC(=O)N[C@H]2CCN(c3ncccc3F)C2)oc1C
• InChI: InChI=1S/C16H20FN5O2/c1-10-11(2)24-14(20-10)8-19-16(23)21-12-5-7-22(9-12)15-13(17)4-3-6-18-15/h3-4,6,12H,5,7-9H2,1-2H3,(H2,19,21,23)/t12-/m0/s1
• InChIKey: WXRNEPVNITVGRT-LBPRGKRZSA-N
• XLogP: 1.90
• TPSA: 83.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.37
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea (CID 97222896) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea is Cc1nc(CNC(=O)N[C@H]2CCN(c3ncccc3F)C2)oc1C.

What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea?

The InChIKey is WXRNEPVNITVGRT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-10-11(2)24-14(20-10)8-19-16(23)21-12-5-7-22(9-12)15-13(17)4-3-6-18-15/h3-4,6,12H,5,7-9H2,1-2H3,(H2,19,21,23)/t12-/m0/s1.

What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea?

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea has a molecular weight of 333.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3S)-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 97222896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).