4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine

C18H20F3N3 — CID 168906857

IUPAC4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine
SMILESCC(C)n1nc(-c2ccnc(C(F)(F)F)c2)cc1C1[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H20F3N3/c1-10(2)24-15(17-12-4-3-5-13(12)17)9-14(23-24)11-6-7-22-16(8-11)18(19,20)21/h6-10,12-13,17H,3-5H2,1-2H3/t12-,13+,17?
InChIKeyXIVRKVMYGDYKKJ-MPYYAJLASA-N
MW335.37 g/mol
LogP5.06
Rot. Bonds3

About 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine

4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine (PubChem CID 168906857) has the molecular formula C18H20F3N3 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine
PubChem CID168906857
Molecular FormulaC18H20F3N3
Molecular Weight335.37 g/mol
Exact Mass335.16
IUPAC Name4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine
SMILESCC(C)n1nc(-c2ccnc(C(F)(F)F)c2)cc1C1[C@H]2CCC[C@@H]12
InChIInChI=1S/C18H20F3N3/c1-10(2)24-15(17-12-4-3-5-13(12)17)9-14(23-24)11-6-7-22-16(8-11)18(19,20)21/h6-10,12-13,17H,3-5H2,1-2H3/t12-,13+,17?
InChIKeyXIVRKVMYGDYKKJ-MPYYAJLASA-N
XLogP5.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine;hydrochloride
CID 177296039
1-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]propane-2-sulfinamide
CID 177296240
(4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 177051812
6-[5-[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridine
CID 118189619
5-[5-[(1R,5S)-3-(dimethylamino)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 118161773
5-[5-[3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123949924
2-[2-(trifluoromethyl)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;hydrochloride
CID 177050774
1-methyl-3-(trifluoromethyl)-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyrazole-5-carboxamide
CID 177050533
2-propan-2-yl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-1,3-oxazole-4-carboxamide
CID 177051341
2,6-dimethyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyridine-4-carboxamide
CID 177051168
N-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-N-methylacetamide
CID 118161780
5-[5-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123161553

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine (CID 168906857) is 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine is CC(C)n1nc(-c2ccnc(C(F)(F)F)c2)cc1C1[C@H]2CCC[C@@H]12.
What is the InChIKey of 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is XIVRKVMYGDYKKJ-MPYYAJLASA-N. The full InChI is InChI=1S/C18H20F3N3/c1-10(2)24-15(17-12-4-3-5-13(12)17)9-14(23-24)11-6-7-22-16(8-11)18(19,20)21/h6-10,12-13,17H,3-5H2,1-2H3/t12-,13+,17?.
What are the key properties of 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine?
4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 335.37 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 168906857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).