1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide

C17H24FN5O2 — CID 128972353

About 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide

1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide (PubChem CID 128972353) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide
• PubChem CID: 128972353
• Molecular Formula: C17H24FN5O2
• Molecular Weight: 349.41 g/mol
• Exact Mass: 349.19
• IUPAC Name: 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide
• SMILES: CNC(=O)C1(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)CC1
• InChI: InChI=1S/C17H24FN5O2/c1-19-15(24)17(3-4-17)16(25)22(2)10-14-5-13(18)9-23(14)8-12-6-20-11-21-7-12/h6-7,11,13-14H,3-5,8-10H2,1-2H3,(H,19,24)/t13-,14-/m0/s1
• InChIKey: YGSIKSCESYNZJE-KBPBESRZSA-N
• XLogP: 0.37
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.41
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide (CID 128972353) is 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide is CNC(=O)C1(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)CC1.

What is the InChIKey of 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide?

The InChIKey is YGSIKSCESYNZJE-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24FN5O2/c1-19-15(24)17(3-4-17)16(25)22(2)10-14-5-13(18)9-23(14)8-12-6-20-11-21-7-12/h6-7,11,13-14H,3-5,8-10H2,1-2H3,(H,19,24)/t13-,14-/m0/s1.

What are the key properties of 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide?

1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide has a molecular weight of 349.41 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 128972353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).