1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C16H19F3N6 — CID 163348997

IUPAC1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)c1ccnc(N2CC3CCN(CCn4nccn4)C3C2)c1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)13-1-3-20-15(9-13)24-10-12-2-6-23(14(12)11-24)7-8-25-21-4-5-22-25/h1,3-5,9,12,14H,2,6-8,10-11H2
InChIKeyQBOJUMRIKDFXCH-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.90
Rot. Bonds4

About 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 163348997) has the molecular formula C16H19F3N6 and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID163348997
Molecular FormulaC16H19F3N6
Molecular Weight352.36 g/mol
Exact Mass352.16
IUPAC Name1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)c1ccnc(N2CC3CCN(CCn4nccn4)C3C2)c1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)13-1-3-20-15(9-13)24-10-12-2-6-23(14(12)11-24)7-8-25-21-4-5-22-25/h1,3-5,9,12,14H,2,6-8,10-11H2
InChIKeyQBOJUMRIKDFXCH-UHFFFAOYSA-N
XLogP1.90
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Fluorobenzyl)-5-(3-methylpyrazin-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56755247
1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
CID 70785035
(3S)-N,N-dimethyl-1-[[5-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine
CID 97452398
5-[[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
CID 164632526
5-(trifluoromethyl)-2-(1H-1,2,3-triazol-1-yl)pyridine
CID 21290348
2-(Triazol-1-yl)-4-(trifluoromethyl)pyridine
CID 21290359
(3aR,4S,6aS)-4-(4-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 54672742
(3aR,4S,6aS)-4-(3-methylpyrazol-1-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 54672745
(3aR,4S,6aS)-4-pyrazol-1-yl-2-[6-(trifluoromethyl)pyridin-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 54674968
5-Tert-butyl-1-[5-(trifluoromethyl)pyridin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 89728287
5-Methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 89729912
2-Pyrrolidin-1-yl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
CID 117704365

Frequently Asked Questions

What is the IUPAC name of 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 163348997) is 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is FC(F)(F)c1ccnc(N2CC3CCN(CCn4nccn4)C3C2)c1.
What is the InChIKey of 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is QBOJUMRIKDFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6/c17-16(18,19)13-1-3-20-15(9-13)24-10-12-2-6-23(14(12)11-24)7-8-25-21-4-5-22-25/h1,3-5,9,12,14H,2,6-8,10-11H2.
What are the key properties of 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 352.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 163348997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).