(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C21H24F3N5O — CID 90217343

IUPAC(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1cccc(N2CCCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)n1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)18-3-1-4-19(27-18)29-8-2-7-28-13-16(9-15(28)12-29)30-20-11-25-17(10-26-20)14-5-6-14/h1,3-4,10-11,14-16H,2,5-9,12-13H2/t15-,16+/m0/s1
InChIKeyUMNSDLHZYNXTNS-JKSUJKDBSA-N
MW419.45 g/mol
LogP3.50
Rot. Bonds4

About (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 90217343) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID90217343
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)c1cccc(N2CCCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)n1
InChIInChI=1S/C21H24F3N5O/c22-21(23,24)18-3-1-4-19(27-18)29-8-2-7-28-13-16(9-15(28)12-29)30-20-11-25-17(10-26-20)14-5-6-14/h1,3-4,10-11,14-16H,2,5-9,12-13H2/t15-,16+/m0/s1
InChIKeyUMNSDLHZYNXTNS-JKSUJKDBSA-N
XLogP3.50
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 90217343) is (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is FC(F)(F)c1cccc(N2CCCN3C[C@H](Oc4cnc(C5CC5)cn4)C[C@H]3C2)n1.
What is the InChIKey of (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is UMNSDLHZYNXTNS-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24F3N5O/c22-21(23,24)18-3-1-4-19(27-18)29-8-2-7-28-13-16(9-15(28)12-29)30-20-11-25-17(10-26-20)14-5-6-14/h1,3-4,10-11,14-16H,2,5-9,12-13H2/t15-,16+/m0/s1.
What are the key properties of (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 419.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 90217343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).