1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine

C17H30FN5 — CID 120905358

IUPAC1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)CC1(C)CCNC1
InChIInChI=1S/C17H30FN5/c1-17(5-7-19-12-17)13-21(2)10-16-8-14(18)9-23(16)11-15-4-6-20-22(15)3/h4,6,14,16,19H,5,7-13H2,1-3H3/t14-,16-,17?/m0/s1
InChIKeyCWNPXPGCBHVMDZ-CCWDIYBNSA-N
MW323.46 g/mol
LogP1.26
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine

1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine (PubChem CID 120905358) has the molecular formula C17H30FN5 and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
PubChem CID120905358
Molecular FormulaC17H30FN5
Molecular Weight323.46 g/mol
Exact Mass323.25
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)CC1(C)CCNC1
InChIInChI=1S/C17H30FN5/c1-17(5-7-19-12-17)13-21(2)10-16-8-14(18)9-23(16)11-15-4-6-20-22(15)3/h4,6,14,16,19H,5,7-13H2,1-3H3/t14-,16-,17?/m0/s1
InChIKeyCWNPXPGCBHVMDZ-CCWDIYBNSA-N
XLogP1.26
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine (CID 120905358) is 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine is CN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)CC1(C)CCNC1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The InChIKey is CWNPXPGCBHVMDZ-CCWDIYBNSA-N. The full InChI is InChI=1S/C17H30FN5/c1-17(5-7-19-12-17)13-21(2)10-16-8-14(18)9-23(16)11-15-4-6-20-22(15)3/h4,6,14,16,19H,5,7-13H2,1-3H3/t14-,16-,17?/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine has a molecular weight of 323.46 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine is sourced from PubChem (CID 120905358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).