3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile

C20H23F3N6 — CID 90292722

IUPAC3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CN(CCC#N)C[C@@H]12
InChIInChI=1S/C20H23F3N6/c1-11(2)29-17(18-13-9-28(5-3-4-24)10-14(13)18)7-16(27-29)12-6-15(20(21,22)23)19(25)26-8-12/h6-8,11,13-14,18H,3,5,9-10H2,1-2H3,(H2,25,26)/t13-,14+,18?
InChIKeyKDOIHHOSORYEFQ-UUVAVEHKSA-N
MW404.44 g/mol
LogP3.69
Rot. Bonds5

About 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile

3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile (PubChem CID 90292722) has the molecular formula C20H23F3N6 and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile
PubChem CID90292722
Molecular FormulaC20H23F3N6
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CN(CCC#N)C[C@@H]12
InChIInChI=1S/C20H23F3N6/c1-11(2)29-17(18-13-9-28(5-3-4-24)10-14(13)18)7-16(27-29)12-6-15(20(21,22)23)19(25)26-8-12/h6-8,11,13-14,18H,3,5,9-10H2,1-2H3,(H2,25,26)/t13-,14+,18?
InChIKeyKDOIHHOSORYEFQ-UUVAVEHKSA-N
XLogP3.69
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile?
The IUPAC name of 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile (CID 90292722) is 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile?
The canonical SMILES for 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile is CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CN(CCC#N)C[C@@H]12.
What is the InChIKey of 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile?
The InChIKey is KDOIHHOSORYEFQ-UUVAVEHKSA-N. The full InChI is InChI=1S/C20H23F3N6/c1-11(2)29-17(18-13-9-28(5-3-4-24)10-14(13)18)7-16(27-29)12-6-15(20(21,22)23)19(25)26-8-12/h6-8,11,13-14,18H,3,5,9-10H2,1-2H3,(H2,25,26)/t13-,14+,18?.
What are the key properties of 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile?
3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile has a molecular weight of 404.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propanenitrile is sourced from PubChem (CID 90292722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).