(2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C13H14F3N3O2 — CID 154749074

IUPAC(2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccnc(C2CC2)n1)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)12(21)4-6-19(7-12)11(20)9-3-5-17-10(18-9)8-1-2-8/h3,5,8,21H,1-2,4,6-7H2
InChIKeyJBLBNFCSSBGWRG-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.49
Rot. Bonds2

About (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

(2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 154749074) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID154749074
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name(2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccnc(C2CC2)n1)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)12(21)4-6-19(7-12)11(20)9-3-5-17-10(18-9)8-1-2-8/h3,5,8,21H,1-2,4,6-7H2
InChIKeyJBLBNFCSSBGWRG-UHFFFAOYSA-N
XLogP1.49
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 154749074) is (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1ccnc(C2CC2)n1)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JBLBNFCSSBGWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)12(21)4-6-19(7-12)11(20)9-3-5-17-10(18-9)8-1-2-8/h3,5,8,21H,1-2,4,6-7H2.
What are the key properties of (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
(2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 301.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropylpyrimidin-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154749074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).