(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

C25H18F3N5O2 — CID 148998186

IUPAC(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc(-c2ccncc2)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
InChIInChI=1S/C25H18F3N5O2/c1-14(8-23(34)22-11-19(30-13-31-22)15-4-6-29-7-5-15)24-12-21(33-35-24)20-10-16-9-17(25(26,27)28)2-3-18(16)32-20/h2-7,9,11-14H,8,10H2,1H3/t14-/m0/s1
InChIKeyPZCPUHYTRMHIKR-AWEZNQCLSA-N
MW477.45 g/mol
LogP5.60
Rot. Bonds6

About (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (PubChem CID 148998186) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
PubChem CID148998186
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc(-c2ccncc2)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
InChIInChI=1S/C25H18F3N5O2/c1-14(8-23(34)22-11-19(30-13-31-22)15-4-6-29-7-5-15)24-12-21(33-35-24)20-10-16-9-17(25(26,27)28)2-3-18(16)32-20/h2-7,9,11-14H,8,10H2,1H3/t14-/m0/s1
InChIKeyPZCPUHYTRMHIKR-AWEZNQCLSA-N
XLogP5.60
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
CID 157174002
(3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 147169915
N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 161493448
1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
CID 158574460
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 160668696
6-pyridin-4-yl-N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]methyl]pyrimidine-4-carboxamide
CID 137249493
3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanamide
CID 175790575
(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one
CID 162088181
ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate
CID 122239334
6-[3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butanoyl]pyrimidine-4-carboxamide
CID 159828006
N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;2-[(2S)-4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;3-[(2R)-4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[3-(5-chloro-6-methoxypyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[3-(5-chloro-6-methoxypyrimidin-4-yl)-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3R)-1-(5-chloro-6-methoxypyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
CID 158729117
1-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]propan-1-amine
CID 106224091

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The IUPAC name of (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (CID 148998186) is (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.
What is the SMILES notation for (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The canonical SMILES for (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is C[C@@H](CC(=O)c1cc(-c2ccncc2)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.
What is the InChIKey of (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The InChIKey is PZCPUHYTRMHIKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-14(8-23(34)22-11-19(30-13-31-22)15-4-6-29-7-5-15)24-12-21(33-35-24)20-10-16-9-17(25(26,27)28)2-3-18(16)32-20/h2-7,9,11-14H,8,10H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 477.45 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 148998186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).