(8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

C21H22F3N5O2 — CID 90217991

IUPAC(8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESO=C1CCN(c2cnc(C3CC3)cn2)C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)CN12
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)14-3-4-19(27-8-14)31-16-7-15-11-28(6-5-20(30)29(15)12-16)18-10-25-17(9-26-18)13-1-2-13/h3-4,8-10,13,15-16H,1-2,5-7,11-12H2/t15-,16+/m1/s1
InChIKeyXAKCTAXXFPBTQW-CVEARBPZSA-N
MW433.43 g/mol
LogP3.03
Rot. Bonds4

About (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

(8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (PubChem CID 90217991) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name(8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
PubChem CID90217991
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name(8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESO=C1CCN(c2cnc(C3CC3)cn2)C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)CN12
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)14-3-4-19(27-8-14)31-16-7-15-11-28(6-5-20(30)29(15)12-16)18-10-25-17(9-26-18)13-1-2-13/h3-4,8-10,13,15-16H,1-2,5-7,11-12H2/t15-,16+/m1/s1
InChIKeyXAKCTAXXFPBTQW-CVEARBPZSA-N
XLogP3.03
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The IUPAC name of (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (CID 90217991) is (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.
What is the SMILES notation for (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is O=C1CCN(c2cnc(C3CC3)cn2)C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)CN12.
What is the InChIKey of (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The InChIKey is XAKCTAXXFPBTQW-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)14-3-4-19(27-8-14)31-16-7-15-11-28(6-5-20(30)29(15)12-16)18-10-25-17(9-26-18)13-1-2-13/h3-4,8-10,13,15-16H,1-2,5-7,11-12H2/t15-,16+/m1/s1.
What are the key properties of (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
(8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one has a molecular weight of 433.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 90217991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).