2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C27H30F4N6O5S — CID 46208852

IUPAC2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H30F4N6O5S/c1-36-11-9-16(10-12-36)33-24(38)17-13-23(41-3)20(14-19(17)28)34-26-32-15-18(27(29,30)31)25(35-26)42-22-8-6-5-7-21(22)37(2)43(4,39)40/h5-8,13-16H,9-12H2,1-4H3,(H,33,38)(H,32,34,35)
InChIKeySMJSJTGZUYUEOX-UHFFFAOYSA-N
MW626.63 g/mol
LogP4.40
Rot. Bonds9

About 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208852) has the molecular formula C27H30F4N6O5S and a molecular weight of 626.63 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46208852
Molecular FormulaC27H30F4N6O5S
Molecular Weight626.63 g/mol
Exact Mass626.19
IUPAC Name2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H30F4N6O5S/c1-36-11-9-16(10-12-36)33-24(38)17-13-23(41-3)20(14-19(17)28)34-26-32-15-18(27(29,30)31)25(35-26)42-22-8-6-5-7-21(22)37(2)43(4,39)40/h5-8,13-16H,9-12H2,1-4H3,(H,33,38)(H,32,34,35)
InChIKeySMJSJTGZUYUEOX-UHFFFAOYSA-N
XLogP4.40
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 46208852) is 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is SMJSJTGZUYUEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6O5S/c1-36-11-9-16(10-12-36)33-24(38)17-13-23(41-3)20(14-19(17)28)34-26-32-15-18(27(29,30)31)25(35-26)42-22-8-6-5-7-21(22)37(2)43(4,39)40/h5-8,13-16H,9-12H2,1-4H3,(H,33,38)(H,32,34,35).
What are the key properties of 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 626.63 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).