1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

C24H22ClF3N6O — CID 71200187

IUPAC1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1CC2CN(c3nnc(-c4ccc(C(F)(F)F)cc4)c(-c4ccncc4Cl)n3)CC2C1
InChIInChI=1S/C24H22ClF3N6O/c1-2-20(35)33-10-15-12-34(13-16(15)11-33)23-30-22(18-7-8-29-9-19(18)25)21(31-32-23)14-3-5-17(6-4-14)24(26,27)28/h3-9,15-16H,2,10-13H2,1H3
InChIKeyDQRJIQDDXQQAQT-UHFFFAOYSA-N
MW502.93 g/mol
LogP4.58
Rot. Bonds4

About 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (PubChem CID 71200187) has the molecular formula C24H22ClF3N6O and a molecular weight of 502.93 g/mol. Its IUPAC name is 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
PubChem CID71200187
Molecular FormulaC24H22ClF3N6O
Molecular Weight502.93 g/mol
Exact Mass502.15
IUPAC Name1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1CC2CN(c3nnc(-c4ccc(C(F)(F)F)cc4)c(-c4ccncc4Cl)n3)CC2C1
InChIInChI=1S/C24H22ClF3N6O/c1-2-20(35)33-10-15-12-34(13-16(15)11-33)23-30-22(18-7-8-29-9-19(18)25)21(31-32-23)14-3-5-17(6-4-14)24(26,27)28/h3-9,15-16H,2,10-13H2,1H3
InChIKeyDQRJIQDDXQQAQT-UHFFFAOYSA-N
XLogP4.58
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (CID 71200187) is 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is CCC(=O)N1CC2CN(c3nnc(-c4ccc(C(F)(F)F)cc4)c(-c4ccncc4Cl)n3)CC2C1.
What is the InChIKey of 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The InChIKey is DQRJIQDDXQQAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O/c1-2-20(35)33-10-15-12-34(13-16(15)11-33)23-30-22(18-7-8-29-9-19(18)25)21(31-32-23)14-3-5-17(6-4-14)24(26,27)28/h3-9,15-16H,2,10-13H2,1H3.
What are the key properties of 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one has a molecular weight of 502.93 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 71200187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).