1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H25F3N8O3 — CID 171100058

IUPAC1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[H]/N=C/c1c(C(N)=O)c(C(F)(F)F)nn1CCOCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ccc(C#N)cn1
InChIInChI=1S/C23H25F3N8O3/c24-23(25,26)21-20(22(29)36)17(12-28)34(31-21)8-10-37-9-5-19(35)33-7-4-15-16(33)3-6-32(15)18-2-1-14(11-27)13-30-18/h1-2,12-13,15-16,28H,3-10H2,(H2,29,36)/b28-12+/t15-,16-/m1/s1
InChIKeyXNVYWPNFPMGEFA-HANCKVSVSA-N
MW518.50 g/mol
LogP1.55
Rot. Bonds9

About 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide

1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 171100058) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID171100058
Molecular FormulaC23H25F3N8O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[H]/N=C/c1c(C(N)=O)c(C(F)(F)F)nn1CCOCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ccc(C#N)cn1
InChIInChI=1S/C23H25F3N8O3/c24-23(25,26)21-20(22(29)36)17(12-28)34(31-21)8-10-37-9-5-19(35)33-7-4-15-16(33)3-6-32(15)18-2-1-14(11-27)13-30-18/h1-2,12-13,15-16,28H,3-10H2,(H2,29,36)/b28-12+/t15-,16-/m1/s1
InChIKeyXNVYWPNFPMGEFA-HANCKVSVSA-N
XLogP1.55
TPSA154.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[2-[3-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyridazin-4-one
CID 171100003
6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile
CID 171493522
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrazin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one
CID 171100051
1-[1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 171744118
6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219197
6-[4-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219152
6-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95303369
6-[5-(3-methoxypropanoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyridine-3-carbonitrile
CID 170219955
6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 170219909
6-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817691
4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 146218972
6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 74241541

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 171100058) is 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide is [H]/N=C/c1c(C(N)=O)c(C(F)(F)F)nn1CCOCCC(=O)N1CC[C@@H]2[C@H]1CCN2c1ccc(C#N)cn1.
What is the InChIKey of 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XNVYWPNFPMGEFA-HANCKVSVSA-N. The full InChI is InChI=1S/C23H25F3N8O3/c24-23(25,26)21-20(22(29)36)17(12-28)34(31-21)8-10-37-9-5-19(35)33-7-4-15-16(33)3-6-32(15)18-2-1-14(11-27)13-30-18/h1-2,12-13,15-16,28H,3-10H2,(H2,29,36)/b28-12+/t15-,16-/m1/s1.
What are the key properties of 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(3aR,6aR)-1-(5-cyano-2-pyridinyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]ethyl]-5-methanimidoyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 171100058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).