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

C18H27FN6 — CID 128971385

IUPAC1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine
SMILESCCCn1cc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)cn1
InChIInChI=1S/C18H27FN6/c1-3-4-25-11-16(8-22-25)9-23(2)13-18-5-17(19)12-24(18)10-15-6-20-14-21-7-15/h6-8,11,14,17-18H,3-5,9-10,12-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyGJFOBOJAAGLFEN-ROUUACIJSA-N
MW346.45 g/mol
LogP2.13
Rot. Bonds8

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

1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine (PubChem CID 128971385) has the molecular formula C18H27FN6 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine
PubChem CID128971385
Molecular FormulaC18H27FN6
Molecular Weight346.45 g/mol
Exact Mass346.23
IUPAC Name1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine
SMILESCCCn1cc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)cn1
InChIInChI=1S/C18H27FN6/c1-3-4-25-11-16(8-22-25)9-23(2)13-18-5-17(19)12-24(18)10-15-6-20-14-21-7-15/h6-8,11,14,17-18H,3-5,9-10,12-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyGJFOBOJAAGLFEN-ROUUACIJSA-N
XLogP2.13
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidine-5-carboxamide
CID 154796675
4-fluoro-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 128972423
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-methyl-1-[3-(trifluoromethyl)cyclobutyl]methanamine
CID 166276298
(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
CID 129341594
(2R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
CID 129336245
(1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
CID 129337522
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-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine
CID 128966835
2-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylacetamide
CID 128990564
[4-[[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]phenyl]methanol
CID 128995371
[4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanamine
CID 122360339

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine (CID 128971385) is 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine is CCCn1cc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)cn1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine?
The InChIKey is GJFOBOJAAGLFEN-ROUUACIJSA-N. The full InChI is InChI=1S/C18H27FN6/c1-3-4-25-11-16(8-22-25)9-23(2)13-18-5-17(19)12-24(18)10-15-6-20-14-21-7-15/h6-8,11,14,17-18H,3-5,9-10,12-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine has a molecular weight of 346.45 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 128971385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).