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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Related Compounds

CID 25190541
CID 25190541
CID 25190543
CID 25190543
CID 44231244
CID 44231244
CID 53361481
CID 53361481
CID 53375782
CID 53375782
CID 10289896
CID 10289896
CID 15949521
CID 15949521
CID 15949523
CID 15949523
CID 15949889
CID 15949889
CID 15949890
CID 15949890
CID 15949974
CID 15949974
CID 15949975
CID 15949975

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).