4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide

C16H17FN4O2 — CID 110202512

IUPAC4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@H]1CO)c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O2/c17-13-4-2-11(3-5-13)15(23)20-14-9-21(8-12(14)10-22)16-18-6-1-7-19-16/h1-7,12,14,22H,8-10H2,(H,20,23)/t12-,14+/m0/s1
InChIKeyBXFXDPIJMXLQHU-GXTWGEPZSA-N
MW316.34 g/mol
LogP0.84
Rot. Bonds4

About 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide

4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide (PubChem CID 110202512) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide
PubChem CID110202512
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CN(c2ncccn2)C[C@H]1CO)c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O2/c17-13-4-2-11(3-5-13)15(23)20-14-9-21(8-12(14)10-22)16-18-6-1-7-19-16/h1-7,12,14,22H,8-10H2,(H,20,23)/t12-,14+/m0/s1
InChIKeyBXFXDPIJMXLQHU-GXTWGEPZSA-N
XLogP0.84
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide (CID 110202512) is 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CN(c2ncccn2)C[C@H]1CO)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide?
The InChIKey is BXFXDPIJMXLQHU-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-13-4-2-11(3-5-13)15(23)20-14-9-21(8-12(14)10-22)16-18-6-1-7-19-16/h1-7,12,14,22H,8-10H2,(H,20,23)/t12-,14+/m0/s1.
What are the key properties of 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide?
4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide has a molecular weight of 316.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 110202512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).