3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde

C13H15F3N4O — CID 175981182

IUPAC3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde
SMILESO=CN1CC(c2cnc(N3CC[C@@H](C(F)(F)F)C3)nc2)C1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)11-1-2-20(7-11)12-17-3-9(4-18-12)10-5-19(6-10)8-21/h3-4,8,10-11H,1-2,5-7H2/t11-/m1/s1
InChIKeyAEDOZYKJOBRJND-LLVKDONJSA-N
MW300.28 g/mol
LogP1.42
Rot. Bonds3

About 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde

3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde (PubChem CID 175981182) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde
PubChem CID175981182
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde
SMILESO=CN1CC(c2cnc(N3CC[C@@H](C(F)(F)F)C3)nc2)C1
InChIInChI=1S/C13H15F3N4O/c14-13(15,16)11-1-2-20(7-11)12-17-3-9(4-18-12)10-5-19(6-10)8-21/h3-4,8,10-11H,1-2,5-7H2/t11-/m1/s1
InChIKeyAEDOZYKJOBRJND-LLVKDONJSA-N
XLogP1.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

CID 123785451
CID 123785451
5-chloro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 172880679
6-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridin-3-amine
CID 129320766
2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
CID 160835366
2-(4-tert-butylpiperidin-1-yl)pyrimidine-5-carbaldehyde
CID 113387655
2-chloro-3-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrazine
CID 121201202
(E)-2-(aminomethyl)-3-fluoro-1-[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-en-1-one
CID 175337910
2-(azetidin-3-yl)-5-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine
CID 162745525
4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
CID 129320764
5-chloro-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 162444888
5-amino-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 114271967
6-[(3S)-3-(trifluoromethyl)piperidin-1-yl]pyridin-3-amine
CID 129372273

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde?
The IUPAC name of 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde (CID 175981182) is 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde.
What is the SMILES notation for 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde?
The canonical SMILES for 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde is O=CN1CC(c2cnc(N3CC[C@@H](C(F)(F)F)C3)nc2)C1.
What is the InChIKey of 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde?
The InChIKey is AEDOZYKJOBRJND-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F3N4O/c14-13(15,16)11-1-2-20(7-11)12-17-3-9(4-18-12)10-5-19(6-10)8-21/h3-4,8,10-11H,1-2,5-7H2/t11-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde?
3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde has a molecular weight of 300.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidine-1-carbaldehyde is sourced from PubChem (CID 175981182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).