(3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone

C19H17F3N4O — CID 140797795

IUPAC(3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone
SMILESO=C(C1C2CN(c3cncnc3-c3ccc(F)cc3)CC21)N1CC(F)(F)C1
InChIInChI=1S/C19H17F3N4O/c20-12-3-1-11(2-4-12)17-15(5-23-10-24-17)25-6-13-14(7-25)16(13)18(27)26-8-19(21,22)9-26/h1-5,10,13-14,16H,6-9H2
InChIKeyXCXCLNBEIFLGNN-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.44
Rot. Bonds3

About (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone

(3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone (PubChem CID 140797795) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone
PubChem CID140797795
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name(3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone
SMILESO=C(C1C2CN(c3cncnc3-c3ccc(F)cc3)CC21)N1CC(F)(F)C1
InChIInChI=1S/C19H17F3N4O/c20-12-3-1-11(2-4-12)17-15(5-23-10-24-17)25-6-13-14(7-25)16(13)18(27)26-8-19(21,22)9-26/h1-5,10,13-14,16H,6-9H2
InChIKeyXCXCLNBEIFLGNN-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone with MolForge

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Related Compounds

(3-(18F)fluoroazetidin-1-yl)-[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]methanone
CID 102593937
[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
CID 118450401
1-[4-(4-fluorophenyl)pyrimidin-5-yl]-2,2-dimethylpropan-1-one
CID 117063432
4-phenyl-5-piperazin-1-ylpyrimidine
CID 59511159
5,5-difluoro-1-[6-(4-fluorophenyl)pyridine-2-carbonyl]piperidine-3-carboxylic acid
CID 167743691
2-[3-(3,3-difluoroazetidine-1-carbonyl)azetidine-1-carbonyl]-4-fluorobenzaldehyde
CID 175901418
5-(6,6-difluoro-4-azaspiro[2.3]hexan-4-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
CID 178088426
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 46359387
1-[4-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681
5-(3,3-difluoropyrrolidin-1-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylic acid
CID 178087810
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 20922540
1-[3-(5-fluoro-2-pyridinyl)azetidin-1-yl]ethanone
CID 126758640

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone (CID 140797795) is (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone is O=C(C1C2CN(c3cncnc3-c3ccc(F)cc3)CC21)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
The InChIKey is XCXCLNBEIFLGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-12-3-1-11(2-4-12)17-15(5-23-10-24-17)25-6-13-14(7-25)16(13)18(27)26-8-19(21,22)9-26/h1-5,10,13-14,16H,6-9H2.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone has a molecular weight of 374.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[3-[4-(4-fluorophenyl)pyrimidin-5-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanone is sourced from PubChem (CID 140797795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).