N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide

C16H25FN4OS — CID 129006491

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
SMILESCCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1ncccn1
InChIInChI=1S/C16H25FN4OS/c1-4-14(23-3)16(22)20(2)10-13-8-12(17)9-21(13)11-15-18-6-5-7-19-15/h5-7,12-14H,4,8-11H2,1-3H3/t12-,13-,14?/m0/s1
InChIKeyKOEAWEXNUSYULM-RFHHWMCGSA-N
MW340.47 g/mol
LogP1.99
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide (PubChem CID 129006491) has the molecular formula C16H25FN4OS and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
PubChem CID129006491
Molecular FormulaC16H25FN4OS
Molecular Weight340.47 g/mol
Exact Mass340.17
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
SMILESCCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1ncccn1
InChIInChI=1S/C16H25FN4OS/c1-4-14(23-3)16(22)20(2)10-13-8-12(17)9-21(13)11-15-18-6-5-7-19-15/h5-7,12-14H,4,8-11H2,1-3H3/t12-,13-,14?/m0/s1
InChIKeyKOEAWEXNUSYULM-RFHHWMCGSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide (CID 129006491) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide is CCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1ncccn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The InChIKey is KOEAWEXNUSYULM-RFHHWMCGSA-N. The full InChI is InChI=1S/C16H25FN4OS/c1-4-14(23-3)16(22)20(2)10-13-8-12(17)9-21(13)11-15-18-6-5-7-19-15/h5-7,12-14H,4,8-11H2,1-3H3/t12-,13-,14?/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide has a molecular weight of 340.47 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide is sourced from PubChem (CID 129006491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).