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

C18H29FN6 — CID 128974730

IUPAC1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
SMILESCC(C)n1ccnc1CN(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C18H29FN6/c1-14(2)25-8-7-20-18(25)13-22(3)11-17-9-15(19)10-24(17)12-16-5-6-21-23(16)4/h5-8,14-15,17H,9-13H2,1-4H3/t15-,17-/m0/s1
InChIKeyRVBKYPMPYLSYKB-RDJZCZTQSA-N
MW348.47 g/mol
LogP2.24
Rot. Bonds7

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

1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine (PubChem CID 128974730) has the molecular formula C18H29FN6 and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
PubChem CID128974730
Molecular FormulaC18H29FN6
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
SMILESCC(C)n1ccnc1CN(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
InChIInChI=1S/C18H29FN6/c1-14(2)25-8-7-20-18(25)13-22(3)11-17-9-15(19)10-24(17)12-16-5-6-21-23(16)4/h5-8,14-15,17H,9-13H2,1-4H3/t15-,17-/m0/s1
InChIKeyRVBKYPMPYLSYKB-RDJZCZTQSA-N
XLogP2.24
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine (CID 128974730) is 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-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-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine is CC(C)n1ccnc1CN(C)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The InChIKey is RVBKYPMPYLSYKB-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H29FN6/c1-14(2)25-8-7-20-18(25)13-22(3)11-17-9-15(19)10-24(17)12-16-5-6-21-23(16)4/h5-8,14-15,17H,9-13H2,1-4H3/t15-,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-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine has a molecular weight of 348.47 g/mol, XLogP of 2.24, 7 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-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 128974730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).