(4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C13H16F3N3 — CID 102683963

IUPAC(4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFC(F)(F)c1cccnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H16F3N3/c14-13(15,16)10-4-2-6-18-12(10)19-7-9-3-1-5-17-11(9)8-19/h2,4,6,9,11,17H,1,3,5,7-8H2/t9-,11+/m0/s1
InChIKeyZCXCTVAYBLGTEP-GXSJLCMTSA-N
MW271.29 g/mol
LogP2.29
Rot. Bonds1

About (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683963) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683963
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name(4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFC(F)(F)c1cccnc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H16F3N3/c14-13(15,16)10-4-2-6-18-12(10)19-7-9-3-1-5-17-11(9)8-19/h2,4,6,9,11,17H,1,3,5,7-8H2/t9-,11+/m0/s1
InChIKeyZCXCTVAYBLGTEP-GXSJLCMTSA-N
XLogP2.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683974
(3aR,6aS)-5-[3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042570
(3S)-3-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68719907
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683422
2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 63388486
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile
CID 102683469
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 171992769
3-chloro-2-(4-pyrrolidin-2-ylpiperidin-1-yl)pyridine
CID 63257582
4-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 155975230
6-(5-methyl-6-phenylpyrimidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 141392231
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one
CID 102683989

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683963) is (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is FC(F)(F)c1cccnc1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is ZCXCTVAYBLGTEP-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H16F3N3/c14-13(15,16)10-4-2-6-18-12(10)19-7-9-3-1-5-17-11(9)8-19/h2,4,6,9,11,17H,1,3,5,7-8H2/t9-,11+/m0/s1.
What are the key properties of (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 271.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).