N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C25H26FN5O4S — CID 166044630

IUPACN-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(N2CC(O)C2)c(C#N)c1
InChIInChI=1S/C25H26FN5O4S/c1-25(2,18-10-16(12-27)23(22(26)11-18)31-13-20(32)14-31)17-4-6-21(7-5-17)35-15-19-8-9-28-24(29-19)30-36(3,33)34/h4-11,20,32H,13-15H2,1-3H3,(H,28,29,30)
InChIKeyMJWMAGMWPWXGNA-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.94
Rot. Bonds8

About N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044630) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044630
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC NameN-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(N2CC(O)C2)c(C#N)c1
InChIInChI=1S/C25H26FN5O4S/c1-25(2,18-10-16(12-27)23(22(26)11-18)31-13-20(32)14-31)17-4-6-21(7-5-17)35-15-19-8-9-28-24(29-19)30-36(3,33)34/h4-11,20,32H,13-15H2,1-3H3,(H,28,29,30)
InChIKeyMJWMAGMWPWXGNA-UHFFFAOYSA-N
XLogP2.94
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044630) is N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(N2CC(O)C2)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is MJWMAGMWPWXGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-25(2,18-10-16(12-27)23(22(26)11-18)31-13-20(32)14-31)17-4-6-21(7-5-17)35-15-19-8-9-28-24(29-19)30-36(3,33)34/h4-11,20,32H,13-15H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 511.58 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).