2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide

C29H25F4N7O3S — CID 59674214

IUPAC2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)c1cc(C(F)(F)F)ccc1F)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C29H25F4N7O3S/c1-39(25-12-13-34-27(37-25)35-19-7-4-17(5-8-19)16-44(3,42)43)20-9-11-24-23(15-20)36-28(40(24)2)38-26(41)21-14-18(29(31,32)33)6-10-22(21)30/h4-15H,16H2,1-3H3,(H,34,35,37)(H,36,38,41)
InChIKeyGBGJIHMTWMMMBI-UHFFFAOYSA-N
MW627.62 g/mol
LogP5.83
Rot. Bonds8

About 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 59674214) has the molecular formula C29H25F4N7O3S and a molecular weight of 627.62 g/mol. Its IUPAC name is 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID59674214
Molecular FormulaC29H25F4N7O3S
Molecular Weight627.62 g/mol
Exact Mass627.17
IUPAC Name2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)c1cc(C(F)(F)F)ccc1F)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C29H25F4N7O3S/c1-39(25-12-13-34-27(37-25)35-19-7-4-17(5-8-19)16-44(3,42)43)20-9-11-24-23(15-20)36-28(40(24)2)38-26(41)21-14-18(29(31,32)33)6-10-22(21)30/h4-15H,16H2,1-3H3,(H,34,35,37)(H,36,38,41)
InChIKeyGBGJIHMTWMMMBI-UHFFFAOYSA-N
XLogP5.83
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide (CID 59674214) is 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide is CN(c1ccc2c(c1)nc(NC(=O)c1cc(C(F)(F)F)ccc1F)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.
What is the InChIKey of 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is GBGJIHMTWMMMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O3S/c1-39(25-12-13-34-27(37-25)35-19-7-4-17(5-8-19)16-44(3,42)43)20-9-11-24-23(15-20)36-28(40(24)2)38-26(41)21-14-18(29(31,32)33)6-10-22(21)30/h4-15H,16H2,1-3H3,(H,34,35,37)(H,36,38,41).
What are the key properties of 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 627.62 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59674214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).