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

C39H38F3N7O3 — CID 90214559

IUPACadamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H22F3N7O.C11H16O2/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;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h3-16H,1-2H3,(H,35,39)(H,33,36,37);7-9H,1-6H2,(H,12,13)
InChIKeyGAKWWDKLPIRJIU-UHFFFAOYSA-N
MW709.77 g/mol
LogP8.64
Rot. Bonds7

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

adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 90214559) has the molecular formula C39H38F3N7O3 and a molecular weight of 709.77 g/mol. Its IUPAC name is adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Nameadamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID90214559
Molecular FormulaC39H38F3N7O3
Molecular Weight709.77 g/mol
Exact Mass709.30
IUPAC Nameadamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H22F3N7O.C11H16O2/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;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h3-16H,1-2H3,(H,35,39)(H,33,36,37);7-9H,1-6H2,(H,12,13)
InChIKeyGAKWWDKLPIRJIU-UHFFFAOYSA-N
XLogP8.64
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.77
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 90214559) is adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is GAKWWDKLPIRJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O.C11H16O2/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;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h3-16H,1-2H3,(H,35,39)(H,33,36,37);7-9H,1-6H2,(H,12,13).
What are the key properties of adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 709.77 g/mol, XLogP of 8.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 90214559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).