N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide

C28H27F3N6O3S — CID 71182374

IUPACN-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CCc1nc(Nc2ccc(C(=O)CCc3ccccn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C28H27F3N6O3S/c1-37(41(2,39)40)26-20(6-5-17-33-26)10-14-24-23(28(29,30)31)18-34-27(36-24)35-22-11-8-19(9-12-22)25(38)15-13-21-7-3-4-16-32-21/h3-9,11-12,16-18H,10,13-15H2,1-2H3,(H,34,35,36)
InChIKeyIYLADBPOWLTJDC-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.03
Rot. Bonds11

About N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide (PubChem CID 71182374) has the molecular formula C28H27F3N6O3S and a molecular weight of 584.62 g/mol. Its IUPAC name is N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide
PubChem CID71182374
Molecular FormulaC28H27F3N6O3S
Molecular Weight584.62 g/mol
Exact Mass584.18
IUPAC NameN-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CCc1nc(Nc2ccc(C(=O)CCc3ccccn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C28H27F3N6O3S/c1-37(41(2,39)40)26-20(6-5-17-33-26)10-14-24-23(28(29,30)31)18-34-27(36-24)35-22-11-8-19(9-12-22)25(38)15-13-21-7-3-4-16-32-21/h3-9,11-12,16-18H,10,13-15H2,1-2H3,(H,34,35,36)
InChIKeyIYLADBPOWLTJDC-UHFFFAOYSA-N
XLogP5.03
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide (CID 71182374) is N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CCc1nc(Nc2ccc(C(=O)CCc3ccccn3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is IYLADBPOWLTJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3S/c1-37(41(2,39)40)26-20(6-5-17-33-26)10-14-24-23(28(29,30)31)18-34-27(36-24)35-22-11-8-19(9-12-22)25(38)15-13-21-7-3-4-16-32-21/h3-9,11-12,16-18H,10,13-15H2,1-2H3,(H,34,35,36).
What are the key properties of N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 584.62 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 71182374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).