1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine

C15H24FN7 — CID 154783588

IUPAC1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
SMILESCC(C)n1ccnc1CN(C)Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1
InChIInChI=1S/C15H24FN7/c1-10(2)23-5-4-17-14(23)9-22(3)8-13-19-15(21-20-13)12-6-11(16)7-18-12/h4-5,10-12,18H,6-9H2,1-3H3,(H,19,20,21)/t11-,12+/m0/s1
InChIKeyHBHHGFUFHNUXNS-NWDGAFQWSA-N
MW321.40 g/mol
LogP1.59
Rot. Bonds6

About 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine

1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine (PubChem CID 154783588) has the molecular formula C15H24FN7 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
PubChem CID154783588
Molecular FormulaC15H24FN7
Molecular Weight321.40 g/mol
Exact Mass321.21
IUPAC Name1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
SMILESCC(C)n1ccnc1CN(C)Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1
InChIInChI=1S/C15H24FN7/c1-10(2)23-5-4-17-14(23)9-22(3)8-13-19-15(21-20-13)12-6-11(16)7-18-12/h4-5,10-12,18H,6-9H2,1-3H3,(H,19,20,21)/t11-,12+/m0/s1
InChIKeyHBHHGFUFHNUXNS-NWDGAFQWSA-N
XLogP1.59
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine (CID 154783588) is 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine is CC(C)n1ccnc1CN(C)Cc1nc([C@H]2C[C@H](F)CN2)n[nH]1.
What is the InChIKey of 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The InChIKey is HBHHGFUFHNUXNS-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24FN7/c1-10(2)23-5-4-17-14(23)9-22(3)8-13-19-15(21-20-13)12-6-11(16)7-18-12/h4-5,10-12,18H,6-9H2,1-3H3,(H,19,20,21)/t11-,12+/m0/s1.
What are the key properties of 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine has a molecular weight of 321.40 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 154783588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).