N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide

C25H23Cl2F3N6O3S — CID 170396755

IUPACN-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(c2ncc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)cn2)C1
InChIInChI=1S/C25H23Cl2F3N6O3S/c1-40(37,38)34-19-13-35(14-19)24-32-11-18(12-33-24)16-2-4-20(5-3-16)36(15-25(28,29)30)21-8-17(10-31)23(22(27)9-21)39-7-6-26/h2-5,8-9,11-12,19,34H,6-7,13-15H2,1H3
InChIKeyDZYRNLRXVJAAKN-UHFFFAOYSA-N
MW615.47 g/mol
LogP4.72
Rot. Bonds10

About N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide

N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide (PubChem CID 170396755) has the molecular formula C25H23Cl2F3N6O3S and a molecular weight of 615.47 g/mol. Its IUPAC name is N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
PubChem CID170396755
Molecular FormulaC25H23Cl2F3N6O3S
Molecular Weight615.47 g/mol
Exact Mass614.09
IUPAC NameN-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(c2ncc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)cn2)C1
InChIInChI=1S/C25H23Cl2F3N6O3S/c1-40(37,38)34-19-13-35(14-19)24-32-11-18(12-33-24)16-2-4-20(5-3-16)36(15-25(28,29)30)21-8-17(10-31)23(22(27)9-21)39-7-6-26/h2-5,8-9,11-12,19,34H,6-7,13-15H2,1H3
InChIKeyDZYRNLRXVJAAKN-UHFFFAOYSA-N
XLogP4.72
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide (CID 170396755) is N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CN(c2ncc(-c3ccc(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)cn2)C1.
What is the InChIKey of N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide?
The InChIKey is DZYRNLRXVJAAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N6O3S/c1-40(37,38)34-19-13-35(14-19)24-32-11-18(12-33-24)16-2-4-20(5-3-16)36(15-25(28,29)30)21-8-17(10-31)23(22(27)9-21)39-7-6-26/h2-5,8-9,11-12,19,34H,6-7,13-15H2,1H3.
What are the key properties of N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide?
N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide has a molecular weight of 615.47 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 170396755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).