N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C26H25ClF2N4O4S — CID 170355693

IUPACN-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC2CC(F)(F)C2)c(C#N)c1
InChIInChI=1S/C26H25ClF2N4O4S/c1-25(2,18-10-16(14-30)23(22(27)11-18)37-21-12-26(28,29)13-21)17-4-6-20(7-5-17)36-15-19-8-9-31-24(32-19)33-38(3,34)35/h4-11,21H,12-13,15H2,1-3H3,(H,31,32,33)
InChIKeyBWWGNUQVMLTAEP-UHFFFAOYSA-N
MW563.03 g/mol
LogP5.45
Rot. Bonds9

About N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170355693) has the molecular formula C26H25ClF2N4O4S and a molecular weight of 563.03 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID170355693
Molecular FormulaC26H25ClF2N4O4S
Molecular Weight563.03 g/mol
Exact Mass562.13
IUPAC NameN-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC2CC(F)(F)C2)c(C#N)c1
InChIInChI=1S/C26H25ClF2N4O4S/c1-25(2,18-10-16(14-30)23(22(27)11-18)37-21-12-26(28,29)13-21)17-4-6-20(7-5-17)36-15-19-8-9-31-24(32-19)33-38(3,34)35/h4-11,21H,12-13,15H2,1-3H3,(H,31,32,33)
InChIKeyBWWGNUQVMLTAEP-UHFFFAOYSA-N
XLogP5.45
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170355693) is N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC2CC(F)(F)C2)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is BWWGNUQVMLTAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O4S/c1-25(2,18-10-16(14-30)23(22(27)11-18)37-21-12-26(28,29)13-21)17-4-6-20(7-5-17)36-15-19-8-9-31-24(32-19)33-38(3,34)35/h4-11,21H,12-13,15H2,1-3H3,(H,31,32,33).
What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 563.03 g/mol, XLogP of 5.45, 9 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-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170355693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).