[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C24H28F3N7O5 — CID 155847136

IUPAC[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C22H27N7O3.C2HF3O2/c30-19(18-13-23-6-7-24-18)28-8-1-3-22(20(31)27-9-11-32-12-10-27)16-29(15-17(22)14-28)21-25-4-2-5-26-21;3-2(4,5)1(6)7/h2,4-7,13,17H,1,3,8-12,14-16H2;(H,6,7)/t17-,22-;/m0./s1
InChIKeyQPWLPPUUJZUXID-ZLLYMXMVSA-N
MW551.53 g/mol
LogP1.12
Rot. Bonds3

About [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847136) has the molecular formula C24H28F3N7O5 and a molecular weight of 551.53 g/mol. Its IUPAC name is [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847136
Molecular FormulaC24H28F3N7O5
Molecular Weight551.53 g/mol
Exact Mass551.21
IUPAC Name[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C22H27N7O3.C2HF3O2/c30-19(18-13-23-6-7-24-18)28-8-1-3-22(20(31)27-9-11-32-12-10-27)16-29(15-17(22)14-28)21-25-4-2-5-26-21;3-2(4,5)1(6)7/h2,4-7,13,17H,1,3,8-12,14-16H2;(H,6,7)/t17-,22-;/m0./s1
InChIKeyQPWLPPUUJZUXID-ZLLYMXMVSA-N
XLogP1.12
TPSA141.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Pyrazin-2-yl-(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745302
3-Methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155825332
(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155828739
[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155833764
Pyrazin-2-yl-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835264
(5-Methylpyrazin-2-yl)-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835691
Pyrazin-2-yl-(9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155852888
Pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155855445
(3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155855939
Pyrazin-2-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869271
(3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171672787
(3aR,8aR)-N,N-dimethyl-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378854

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155847136) is [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QPWLPPUUJZUXID-ZLLYMXMVSA-N. The full InChI is InChI=1S/C22H27N7O3.C2HF3O2/c30-19(18-13-23-6-7-24-18)28-8-1-3-22(20(31)27-9-11-32-12-10-27)16-29(15-17(22)14-28)21-25-4-2-5-26-21;3-2(4,5)1(6)7/h2,4-7,13,17H,1,3,8-12,14-16H2;(H,6,7)/t17-,22-;/m0./s1.
What are the key properties of [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 551.53 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).