4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid

C38H30F3N7O7S2 — CID 118865637

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C28H22F3N7O.C10H8O6S2/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyJEJNPVXPPIOPNC-UHFFFAOYSA-N
MW817.83 g/mol
LogP7.69
Rot. Bonds8

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid (PubChem CID 118865637) has the molecular formula C38H30F3N7O7S2 and a molecular weight of 817.83 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid
PubChem CID118865637
Molecular FormulaC38H30F3N7O7S2
Molecular Weight817.83 g/mol
Exact Mass817.16
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C28H22F3N7O.C10H8O6S2/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyJEJNPVXPPIOPNC-UHFFFAOYSA-N
XLogP7.69
TPSA206.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.83
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid (CID 118865637) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid?
The InChIKey is JEJNPVXPPIOPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O.C10H8O6S2/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-6H,(H,11,12,13)(H,14,15,16).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid has a molecular weight of 817.83 g/mol, XLogP of 7.69, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 118865637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).