5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

C21H21F3N6 — CID 164859732

IUPAC5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cc3n(n2)CC[C@@]32CCN(Cc3cccnc3)C2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N6/c22-21(23,24)16-8-15(11-27-19(16)25)17-9-18-20(4-7-30(18)28-17)3-6-29(13-20)12-14-2-1-5-26-10-14/h1-2,5,8-11H,3-4,6-7,12-13H2,(H2,25,27)/t20-/m1/s1
InChIKeyVSYZPVQCSHCYMJ-HXUWFJFHSA-N
MW414.44 g/mol
LogP3.49
Rot. Bonds3

About 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 164859732) has the molecular formula C21H21F3N6 and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID164859732
Molecular FormulaC21H21F3N6
Molecular Weight414.44 g/mol
Exact Mass414.18
IUPAC Name5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2cc3n(n2)CC[C@@]32CCN(Cc3cccnc3)C2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N6/c22-21(23,24)16-8-15(11-27-19(16)25)17-9-18-20(4-7-30(18)28-17)3-6-29(13-20)12-14-2-1-5-26-10-14/h1-2,5,8-11H,3-4,6-7,12-13H2,(H2,25,27)/t20-/m1/s1
InChIKeyVSYZPVQCSHCYMJ-HXUWFJFHSA-N
XLogP3.49
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1'-[(1-methylimidazol-4-yl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 164859367
5-[(4R)-1'-(1,3,4-thiadiazol-2-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 164859748
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(1S)-1-pyridin-3-ylethyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859930
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
CID 164859835
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(1-pyridin-4-ylcyclobutyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164858659
(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[2-(2-fluorophenyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175780030
[(2R)-1-[(4R)-2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-methylcarbamic acid
CID 170429237
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(1-pyridin-3-ylethyl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 170429458
(4R)-2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]-N-[2-(3-chloro-4-pyridinyl)propan-2-yl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 175779991
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(2-pyridin-4-ylpropan-2-yl)spiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,3'-pyrrolidine]-1'-carboxamide
CID 164858884
7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558
2-pyridin-3-yl-1'-(pyridin-3-ylmethyl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131662921

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 164859732) is 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2cc3n(n2)CC[C@@]32CCN(Cc3cccnc3)C2)cc1C(F)(F)F.
What is the InChIKey of 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VSYZPVQCSHCYMJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21F3N6/c22-21(23,24)16-8-15(11-27-19(16)25)17-9-18-20(4-7-30(18)28-17)3-6-29(13-20)12-14-2-1-5-26-10-14/h1-2,5,8-11H,3-4,6-7,12-13H2,(H2,25,27)/t20-/m1/s1.
What are the key properties of 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 414.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164859732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).