(9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H21F3N4 — CID 56869652

IUPAC(9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)CCc1ccnc(N2CCCN3CCC[C@H]3C2)n1
InChIInChI=1S/C15H21F3N4/c16-15(17,18)6-4-12-5-7-19-14(20-12)22-10-2-9-21-8-1-3-13(21)11-22/h5,7,13H,1-4,6,8-11H2/t13-/m0/s1
InChIKeyAVBJDZULXUTYFQ-ZDUSSCGKSA-N
MW314.36 g/mol
LogP2.65
Rot. Bonds3

About (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 56869652) has the molecular formula C15H21F3N4 and a molecular weight of 314.36 g/mol. Its IUPAC name is (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID56869652
Molecular FormulaC15H21F3N4
Molecular Weight314.36 g/mol
Exact Mass314.17
IUPAC Name(9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)CCc1ccnc(N2CCCN3CCC[C@H]3C2)n1
InChIInChI=1S/C15H21F3N4/c16-15(17,18)6-4-12-5-7-19-14(20-12)22-10-2-9-21-8-1-3-13(21)11-22/h5,7,13H,1-4,6,8-11H2/t13-/m0/s1
InChIKeyAVBJDZULXUTYFQ-ZDUSSCGKSA-N
XLogP2.65
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 56869652) is (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)CCc1ccnc(N2CCCN3CCC[C@H]3C2)n1.
What is the InChIKey of (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is AVBJDZULXUTYFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21F3N4/c16-15(17,18)6-4-12-5-7-19-14(20-12)22-10-2-9-21-8-1-3-13(21)11-22/h5,7,13H,1-4,6,8-11H2/t13-/m0/s1.
What are the key properties of (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 314.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 56869652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).