(3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one

C29H24F3N5O2 — CID 58096058

IUPAC(3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESCc1cnc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)nc1
InChIInChI=1S/C29H24F3N5O2/c1-17-14-35-28(36-15-17)22-11-20(24-13-26(39-37-24)23-5-3-4-8-33-23)10-21(12-22)25(38)9-18(2)19-6-7-27(34-16-19)29(30,31)32/h3-8,10-12,14-16,18,26H,9,13H2,1-2H3/t18-,26?/m0/s1
InChIKeyFOWVLKHYFSHDNW-MDYZWHIJSA-N
MW531.54 g/mol
LogP6.50
Rot. Bonds7

About (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one

(3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (PubChem CID 58096058) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
PubChem CID58096058
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Name(3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
SMILESCc1cnc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)nc1
InChIInChI=1S/C29H24F3N5O2/c1-17-14-35-28(36-15-17)22-11-20(24-13-26(39-37-24)23-5-3-4-8-33-23)10-21(12-22)25(38)9-18(2)19-6-7-27(34-16-19)29(30,31)32/h3-8,10-12,14-16,18,26H,9,13H2,1-2H3/t18-,26?/m0/s1
InChIKeyFOWVLKHYFSHDNW-MDYZWHIJSA-N
XLogP6.50
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one with MolForge

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Related Compounds

US9969726, Example 116
CID 118577130
US9969726, Example 69
CID 118577294
US9969726, Example 97
CID 118586367
US9969726, Example 73
CID 118586633
US9969726, Example 79
CID 118586634
US9969726, Example 76
CID 118586637
US9969726, Example 72
CID 118586624
(3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one
CID 42632767
(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
CID 42632783
1-[4-[[2-(2-Methylpropoxymethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-1,8-naphthyridin-4-yl]amino]phenyl]ethanone
CID 57561122
Ethyl 3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-4-yl]benzoate
CID 57761765
(3S)-1-[3-(3-fluoro-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
CID 58095932

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The IUPAC name of (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one (CID 58096058) is (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one.
What is the SMILES notation for (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The canonical SMILES for (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is Cc1cnc(-c2cc(C(=O)C[C@H](C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)nc1.
What is the InChIKey of (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
The InChIKey is FOWVLKHYFSHDNW-MDYZWHIJSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-17-14-35-28(36-15-17)22-11-20(24-13-26(39-37-24)23-5-3-4-8-33-23)10-21(12-22)25(38)9-18(2)19-6-7-27(34-16-19)29(30,31)32/h3-8,10-12,14-16,18,26H,9,13H2,1-2H3/t18-,26?/m0/s1.
What are the key properties of (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one?
(3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one has a molecular weight of 531.54 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(5-methylpyrimidin-2-yl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one is sourced from PubChem (CID 58096058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).