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

C26H28FN5O3S — CID 166044712

IUPACN-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC1CN(c2c(F)cc(C(C)(C)c3ccc(OCc4ccnc(NS(C)(=O)=O)n4)cc3)cc2C#N)C1
InChIInChI=1S/C26H28FN5O3S/c1-17-14-32(15-17)24-18(13-28)11-20(12-23(24)27)26(2,3)19-5-7-22(8-6-19)35-16-21-9-10-29-25(30-21)31-36(4,33)34/h5-12,17H,14-16H2,1-4H3,(H,29,30,31)
InChIKeyHGCHHHHZTOPDKL-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.22
Rot. Bonds8

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

N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044712) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-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-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044712
Molecular FormulaC26H28FN5O3S
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC NameN-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC1CN(c2c(F)cc(C(C)(C)c3ccc(OCc4ccnc(NS(C)(=O)=O)n4)cc3)cc2C#N)C1
InChIInChI=1S/C26H28FN5O3S/c1-17-14-32(15-17)24-18(13-28)11-20(12-23(24)27)26(2,3)19-5-7-22(8-6-19)35-16-21-9-10-29-25(30-21)31-36(4,33)34/h5-12,17H,14-16H2,1-4H3,(H,29,30,31)
InChIKeyHGCHHHHZTOPDKL-UHFFFAOYSA-N
XLogP4.22
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-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-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044712) is N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-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-methylazetidin-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-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC1CN(c2c(F)cc(C(C)(C)c3ccc(OCc4ccnc(NS(C)(=O)=O)n4)cc3)cc2C#N)C1.
What is the InChIKey of N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is HGCHHHHZTOPDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-17-14-32(15-17)24-18(13-28)11-20(12-23(24)27)26(2,3)19-5-7-22(8-6-19)35-16-21-9-10-29-25(30-21)31-36(4,33)34/h5-12,17H,14-16H2,1-4H3,(H,29,30,31).
What are the key properties of N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 509.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-cyano-5-fluoro-4-(3-methylazetidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).