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

C21H22F3N5O2 — CID 90217804

IUPAC(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
SMILESO=C1[C@@H](Oc2cnc(C3CC3)cn2)C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)CCCN12
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)14-4-5-18(26-9-14)28-6-1-7-29-15(12-28)8-17(20(29)30)31-19-11-25-16(10-27-19)13-2-3-13/h4-5,9-11,13,15,17H,1-3,6-8,12H2/t15-,17+/m1/s1
InChIKeyOYHGZHLDUYDVLS-WBVHZDCISA-N
MW433.43 g/mol
LogP3.03
Rot. Bonds4

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

(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one (PubChem CID 90217804) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one.

Molecular Properties

Compound Name(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
PubChem CID90217804
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
SMILESO=C1[C@@H](Oc2cnc(C3CC3)cn2)C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)CCCN12
InChIInChI=1S/C21H22F3N5O2/c22-21(23,24)14-4-5-18(26-9-14)28-6-1-7-29-15(12-28)8-17(20(29)30)31-19-11-25-16(10-27-19)13-2-3-13/h4-5,9-11,13,15,17H,1-3,6-8,12H2/t15-,17+/m1/s1
InChIKeyOYHGZHLDUYDVLS-WBVHZDCISA-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)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one with MolForge

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Related Compounds

(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
(8R,9aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
CID 90217577
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methyl-2-pyridinyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 144646524
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543733
1-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]imidazolidin-2-one
CID 95590464
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[6-(trifluoromethyl)-2-pyridinyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217764
(2R,9aS)-8-[3-(trifluoromethyl)phenyl]sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
CID 118298684
(2S,9aS)-8-[3-(trifluoromethyl)phenyl]sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
CID 118298683
(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90217856
(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90218116
(7R,8aS)-2-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71544329
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706

Frequently Asked Questions

What is the IUPAC name of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one?
The IUPAC name of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one (CID 90217804) is (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one.
What is the SMILES notation for (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one?
The canonical SMILES for (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one is O=C1[C@@H](Oc2cnc(C3CC3)cn2)C[C@@H]2CN(c3ccc(C(F)(F)F)cn3)CCCN12.
What is the InChIKey of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one?
The InChIKey is OYHGZHLDUYDVLS-WBVHZDCISA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)14-4-5-18(26-9-14)28-6-1-7-29-15(12-28)8-17(20(29)30)31-19-11-25-16(10-27-19)13-2-3-13/h4-5,9-11,13,15,17H,1-3,6-8,12H2/t15-,17+/m1/s1.
What are the key properties of (8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one?
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-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)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one is sourced from PubChem (CID 90217804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).