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

C21H25F3N6 — CID 90292728

IUPAC3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile
SMILESCC(CC#N)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C21H25F3N6/c1-11(2)30-18(19-14-9-29(10-15(14)19)12(3)4-5-25)7-17(28-30)13-6-16(21(22,23)24)20(26)27-8-13/h6-8,11-12,14-15,19H,4,9-10H2,1-3H3,(H2,26,27)/t12?,14-,15+,19?
InChIKeyQCJFAISMDLFRKS-SSYHOGKLSA-N
MW418.47 g/mol
LogP4.07
Rot. Bonds5

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

3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile (PubChem CID 90292728) has the molecular formula C21H25F3N6 and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile
PubChem CID90292728
Molecular FormulaC21H25F3N6
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC Name3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile
SMILESCC(CC#N)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C21H25F3N6/c1-11(2)30-18(19-14-9-29(10-15(14)19)12(3)4-5-25)7-17(28-30)13-6-16(21(22,23)24)20(26)27-8-13/h6-8,11-12,14-15,19H,4,9-10H2,1-3H3,(H2,26,27)/t12?,14-,15+,19?
InChIKeyQCJFAISMDLFRKS-SSYHOGKLSA-N
XLogP4.07
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile?
The IUPAC name of 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile (CID 90292728) is 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile.
What is the SMILES notation for 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile?
The canonical SMILES for 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile is CC(CC#N)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile?
The InChIKey is QCJFAISMDLFRKS-SSYHOGKLSA-N. The full InChI is InChI=1S/C21H25F3N6/c1-11(2)30-18(19-14-9-29(10-15(14)19)12(3)4-5-25)7-17(28-30)13-6-16(21(22,23)24)20(26)27-8-13/h6-8,11-12,14-15,19H,4,9-10H2,1-3H3,(H2,26,27)/t12?,14-,15+,19?.
What are the key properties of 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile?
3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile has a molecular weight of 418.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]butanenitrile is sourced from PubChem (CID 90292728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).