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

C16H23FN6O — CID 128972607

IUPACN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
SMILESCCc1nnc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)o1
InChIInChI=1S/C16H23FN6O/c1-3-15-20-21-16(24-15)10-22(2)9-14-4-13(17)8-23(14)7-12-5-18-11-19-6-12/h5-6,11,13-14H,3-4,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyVZXHJIZBQPDCHN-KBPBESRZSA-N
MW334.40 g/mol
LogP1.47
Rot. Bonds7

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

N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 128972607) has the molecular formula C16H23FN6O and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID128972607
Molecular FormulaC16H23FN6O
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC NameN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
SMILESCCc1nnc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)o1
InChIInChI=1S/C16H23FN6O/c1-3-15-20-21-16(24-15)10-22(2)9-14-4-13(17)8-23(14)7-12-5-18-11-19-6-12/h5-6,11,13-14H,3-4,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyVZXHJIZBQPDCHN-KBPBESRZSA-N
XLogP1.47
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine (CID 128972607) is N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine is CCc1nnc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)o1.
What is the InChIKey of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is VZXHJIZBQPDCHN-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23FN6O/c1-3-15-20-21-16(24-15)10-22(2)9-14-4-13(17)8-23(14)7-12-5-18-11-19-6-12/h5-6,11,13-14H,3-4,7-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 334.40 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 128972607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).