N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide

C16H25FN4OS — CID 128971102

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
SMILESCCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C16H25FN4OS/c1-4-15(23-3)16(22)20(2)10-14-5-13(17)9-21(14)8-12-6-18-11-19-7-12/h6-7,11,13-15H,4-5,8-10H2,1-3H3/t13-,14-,15?/m0/s1
InChIKeyROGXIHQHHHZWKK-ZYOSVBKOSA-N
MW340.47 g/mol
LogP1.99
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide (PubChem CID 128971102) 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-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
PubChem CID128971102
Molecular FormulaC16H25FN4OS
Molecular Weight340.47 g/mol
Exact Mass340.17
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
SMILESCCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C16H25FN4OS/c1-4-15(23-3)16(22)20(2)10-14-5-13(17)9-21(14)8-12-6-18-11-19-7-12/h6-7,11,13-15H,4-5,8-10H2,1-3H3/t13-,14-,15?/m0/s1
InChIKeyROGXIHQHHHZWKK-ZYOSVBKOSA-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-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide (CID 128971102) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide is CCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cncnc1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The InChIKey is ROGXIHQHHHZWKK-ZYOSVBKOSA-N. The full InChI is InChI=1S/C16H25FN4OS/c1-4-15(23-3)16(22)20(2)10-14-5-13(17)9-21(14)8-12-6-18-11-19-7-12/h6-7,11,13-15H,4-5,8-10H2,1-3H3/t13-,14-,15?/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-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-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide is sourced from PubChem (CID 128971102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).