1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine

C17H25FN6O — CID 128975047

IUPAC1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine
SMILESCC(C)c1nnc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)o1
InChIInChI=1S/C17H25FN6O/c1-12(2)17-22-21-16(25-17)10-23(3)9-15-4-14(18)8-24(15)7-13-5-19-11-20-6-13/h5-6,11-12,14-15H,4,7-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyXYKNXKNUZTUCHB-GJZGRUSLSA-N
MW348.43 g/mol
LogP2.03
Rot. Bonds7

About 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine

1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine (PubChem CID 128975047) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine
PubChem CID128975047
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine
SMILESCC(C)c1nnc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)o1
InChIInChI=1S/C17H25FN6O/c1-12(2)17-22-21-16(25-17)10-23(3)9-15-4-14(18)8-24(15)7-13-5-19-11-20-6-13/h5-6,11-12,14-15H,4,7-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyXYKNXKNUZTUCHB-GJZGRUSLSA-N
XLogP2.03
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine (CID 128975047) is 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine is CC(C)c1nnc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)o1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine?
The InChIKey is XYKNXKNUZTUCHB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25FN6O/c1-12(2)17-22-21-16(25-17)10-23(3)9-15-4-14(18)8-24(15)7-13-5-19-11-20-6-13/h5-6,11-12,14-15H,4,7-10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine has a molecular weight of 348.43 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 128975047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).