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

C14H24FN5O2S — CID 128973375

IUPACN-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide
SMILESCN(CCNS(C)(=O)=O)C[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C14H24FN5O2S/c1-19(4-3-18-23(2,21)22)10-14-5-13(15)9-20(14)8-12-6-16-11-17-7-12/h6-7,11,13-14,18H,3-5,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyABAFSPVKGXWXIZ-KBPBESRZSA-N
MW345.44 g/mol
LogP-0.13
Rot. Bonds8

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

N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide (PubChem CID 128973375) has the molecular formula C14H24FN5O2S and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide
PubChem CID128973375
Molecular FormulaC14H24FN5O2S
Molecular Weight345.44 g/mol
Exact Mass345.16
IUPAC NameN-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide
SMILESCN(CCNS(C)(=O)=O)C[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C14H24FN5O2S/c1-19(4-3-18-23(2,21)22)10-14-5-13(15)9-20(14)8-12-6-16-11-17-7-12/h6-7,11,13-14,18H,3-5,8-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyABAFSPVKGXWXIZ-KBPBESRZSA-N
XLogP-0.13
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide (CID 128973375) is N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide is CN(CCNS(C)(=O)=O)C[C@@H]1C[C@H](F)CN1Cc1cncnc1.
What is the InChIKey of N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide?
The InChIKey is ABAFSPVKGXWXIZ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H24FN5O2S/c1-19(4-3-18-23(2,21)22)10-14-5-13(15)9-20(14)8-12-6-16-11-17-7-12/h6-7,11,13-14,18H,3-5,8-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide?
N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide has a molecular weight of 345.44 g/mol, XLogP of -0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 128973375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).