3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C20H19F4N7O3S — CID 25117125

IUPAC3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(C(N)=O)cc2F)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H19F4N7O3S/c1-31(35(2,33)34)18-12(4-3-7-26-18)9-27-17-13(20(22,23)24)10-28-19(30-17)29-15-6-5-11(16(25)32)8-14(15)21/h3-8,10H,9H2,1-2H3,(H2,25,32)(H2,27,28,29,30)
InChIKeyXJBGVRZQCGTLLJ-UHFFFAOYSA-N
MW513.48 g/mol
LogP2.88
Rot. Bonds8

About 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 25117125) has the molecular formula C20H19F4N7O3S and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID25117125
Molecular FormulaC20H19F4N7O3S
Molecular Weight513.48 g/mol
Exact Mass513.12
IUPAC Name3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(C(N)=O)cc2F)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H19F4N7O3S/c1-31(35(2,33)34)18-12(4-3-7-26-18)9-27-17-13(20(22,23)24)10-28-19(30-17)29-15-6-5-11(16(25)32)8-14(15)21/h3-8,10H,9H2,1-2H3,(H2,25,32)(H2,27,28,29,30)
InChIKeyXJBGVRZQCGTLLJ-UHFFFAOYSA-N
XLogP2.88
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 25117125) is 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CN(c1ncccc1CNc1nc(Nc2ccc(C(N)=O)cc2F)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is XJBGVRZQCGTLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N7O3S/c1-31(35(2,33)34)18-12(4-3-7-26-18)9-27-17-13(20(22,23)24)10-28-19(30-17)29-15-6-5-11(16(25)32)8-14(15)21/h3-8,10H,9H2,1-2H3,(H2,25,32)(H2,27,28,29,30).
What are the key properties of 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 513.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25117125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).