N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

C24H28F3N7O4S — CID 165112846

IUPACN-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ccnc(C(F)(F)F)n4)CC3)c2c1
InChIInChI=1S/C24H28F3N7O4S/c1-39(35,36)33-16-12-18-19(29-14-16)13-21(34-8-10-37-11-9-34)32-22(18)38-17-4-2-15(3-5-17)30-20-6-7-28-23(31-20)24(25,26)27/h6-7,12-15,17,33H,2-5,8-11H2,1H3,(H,28,30,31)
InChIKeyUHYRXATZHZZWFL-UHFFFAOYSA-N
MW567.59 g/mol
LogP3.45
Rot. Bonds7

About N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 165112846) has the molecular formula C24H28F3N7O4S and a molecular weight of 567.59 g/mol. Its IUPAC name is N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
PubChem CID165112846
Molecular FormulaC24H28F3N7O4S
Molecular Weight567.59 g/mol
Exact Mass567.19
IUPAC NameN-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ccnc(C(F)(F)F)n4)CC3)c2c1
InChIInChI=1S/C24H28F3N7O4S/c1-39(35,36)33-16-12-18-19(29-14-16)13-21(34-8-10-37-11-9-34)32-22(18)38-17-4-2-15(3-5-17)30-20-6-7-28-23(31-20)24(25,26)27/h6-7,12-15,17,33H,2-5,8-11H2,1H3,(H,28,30,31)
InChIKeyUHYRXATZHZZWFL-UHFFFAOYSA-N
XLogP3.45
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (CID 165112846) is N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ccnc(C(F)(F)F)n4)CC3)c2c1.
What is the InChIKey of N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?
The InChIKey is UHYRXATZHZZWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O4S/c1-39(35,36)33-16-12-18-19(29-14-16)13-21(34-8-10-37-11-9-34)32-22(18)38-17-4-2-15(3-5-17)30-20-6-7-28-23(31-20)24(25,26)27/h6-7,12-15,17,33H,2-5,8-11H2,1H3,(H,28,30,31).
What are the key properties of N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?
N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 567.59 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-morpholin-4-yl-5-[4-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 165112846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).