2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C29H22F4N4O2 — CID 122609258

IUPAC2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(C)(O)c1cc2cc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2[nH]1
InChIInChI=1S/C29H22F4N4O2/c1-28(2,39)25-12-17-11-18(16-7-4-3-5-8-16)24(15-23(17)36-25)37-27(38)20-13-19(26-34-9-6-10-35-26)21(14-22(20)30)29(31,32)33/h3-15,36,39H,1-2H3,(H,37,38)
InChIKeyTUAUQUQXPVRWLP-UHFFFAOYSA-N
MW534.51 g/mol
LogP6.93
Rot. Bonds5

About 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 122609258) has the molecular formula C29H22F4N4O2 and a molecular weight of 534.51 g/mol. Its IUPAC name is 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID122609258
Molecular FormulaC29H22F4N4O2
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Name2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(C)(O)c1cc2cc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2[nH]1
InChIInChI=1S/C29H22F4N4O2/c1-28(2,39)25-12-17-11-18(16-7-4-3-5-8-16)24(15-23(17)36-25)37-27(38)20-13-19(26-34-9-6-10-35-26)21(14-22(20)30)29(31,32)33/h3-15,36,39H,1-2H3,(H,37,38)
InChIKeyTUAUQUQXPVRWLP-UHFFFAOYSA-N
XLogP6.93
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-[1-[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)phenyl]ethenylamino]-6-phenyl-2H-indazol-3-yl]propan-2-ol
CID 122609261
N-(3-acetyl-7-phenylimidazo[1,2-a]pyridin-8-yl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 140861904
2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 129038078
2-fluoro-N-(5-oxo-2-phenyl-4H-pyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 118408667
N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 129051211
2-fluoro-N-(6-isocyano-2-phenylpyrazolo[4,3-b]pyridin-3-yl)-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 140781660
2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393551
N-[6-(2-amino-2-oxoethyl)-4-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393194
N-[5-(4-carbamoylphenyl)-2-phenyl-3-pyridinyl]-2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 118392489
N-(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 154987478
2-fluoro-N-[6-[(1R)-1-hydroxyethyl]-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 175735845
2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
CID 118408798

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 122609258) is 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(C)(O)c1cc2cc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)cc2[nH]1.
What is the InChIKey of 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is TUAUQUQXPVRWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O2/c1-28(2,39)25-12-17-11-18(16-7-4-3-5-8-16)24(15-23(17)36-25)37-27(38)20-13-19(26-34-9-6-10-35-26)21(14-22(20)30)29(31,32)33/h3-15,36,39H,1-2H3,(H,37,38).
What are the key properties of 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 534.51 g/mol, XLogP of 6.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(2-hydroxypropan-2-yl)-5-phenyl-1H-indol-6-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122609258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).