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

C18H20F2N4O — CID 128972423

IUPAC4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N4O/c1-23(18(25)14-2-4-15(19)5-3-14)11-17-6-16(20)10-24(17)9-13-7-21-12-22-8-13/h2-5,7-8,12,16-17H,6,9-11H2,1H3/t16-,17-/m0/s1
InChIKeyHSFSNGWQPLJDKQ-IRXDYDNUSA-N
MW346.38 g/mol
LogP2.30
Rot. Bonds5

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

4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide (PubChem CID 128972423) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide
PubChem CID128972423
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N4O/c1-23(18(25)14-2-4-15(19)5-3-14)11-17-6-16(20)10-24(17)9-13-7-21-12-22-8-13/h2-5,7-8,12,16-17H,6,9-11H2,1H3/t16-,17-/m0/s1
InChIKeyHSFSNGWQPLJDKQ-IRXDYDNUSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide with MolForge

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 128969461
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidine-5-carboxamide
CID 154796675
(1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
CID 129337522
(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
CID 129341594
1-N'-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1-N,1-N'-dimethylcyclopropane-1,1-dicarboxamide
CID 128972353
1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 128971385
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N,1,5-trimethylpyrrole-2-carboxamide
CID 128991310
1-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-3-(oxolan-3-ylmethyl)urea
CID 128993953
2-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylacetamide
CID 128990564
3-fluoro-N-[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyridine-4-carboxamide
CID 128973857
4-fluoro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63236434
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methyl-1,2-oxazole-5-carboxamide
CID 128994191

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide (CID 128972423) is 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide is CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The InChIKey is HSFSNGWQPLJDKQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H20F2N4O/c1-23(18(25)14-2-4-15(19)5-3-14)11-17-6-16(20)10-24(17)9-13-7-21-12-22-8-13/h2-5,7-8,12,16-17H,6,9-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide?
4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 346.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 128972423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).