3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one

C25H22F3N5O3 — CID 161119259

IUPAC3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one
SMILESCn1cc(-c2nc(C(=O)CC(CO)Cc3cccnc3)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C25H22F3N5O3/c1-33-14-19(13-30-33)24-31-21(18-4-6-20(7-5-18)36-25(26,27)28)11-22(32-24)23(35)10-17(15-34)9-16-3-2-8-29-12-16/h2-8,11-14,17,34H,9-10,15H2,1H3
InChIKeyUKSRBAXUTZSYKL-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.26
Rot. Bonds9

About 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one

3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one (PubChem CID 161119259) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one
PubChem CID161119259
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one
SMILESCn1cc(-c2nc(C(=O)CC(CO)Cc3cccnc3)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C25H22F3N5O3/c1-33-14-19(13-30-33)24-31-21(18-4-6-20(7-5-18)36-25(26,27)28)11-22(32-24)23(35)10-17(15-34)9-16-3-2-8-29-12-16/h2-8,11-14,17,34H,9-10,15H2,1H3
InChIKeyUKSRBAXUTZSYKL-UHFFFAOYSA-N
XLogP4.26
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one?
The IUPAC name of 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one (CID 161119259) is 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one?
The canonical SMILES for 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one is Cn1cc(-c2nc(C(=O)CC(CO)Cc3cccnc3)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1.
What is the InChIKey of 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one?
The InChIKey is UKSRBAXUTZSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c1-33-14-19(13-30-33)24-31-21(18-4-6-20(7-5-18)36-25(26,27)28)11-22(32-24)23(35)10-17(15-34)9-16-3-2-8-29-12-16/h2-8,11-14,17,34H,9-10,15H2,1H3.
What are the key properties of 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one?
3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one has a molecular weight of 497.48 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 161119259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).