2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile

C19H23F3N6 — CID 78318732

IUPAC2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(CC#N)CC1
InChIInChI=1S/C19H23F3N6/c1-12(2)28-17(13-3-6-27(7-4-13)8-5-23)10-16(26-28)14-9-15(19(20,21)22)18(24)25-11-14/h9-13H,3-4,6-8H2,1-2H3,(H2,24,25)
InChIKeyJIFSTJZFZBTACO-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.83
Rot. Bonds4

About 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile

2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile (PubChem CID 78318732) has the molecular formula C19H23F3N6 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile
PubChem CID78318732
Molecular FormulaC19H23F3N6
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(CC#N)CC1
InChIInChI=1S/C19H23F3N6/c1-12(2)28-17(13-3-6-27(7-4-13)8-5-23)10-16(26-28)14-9-15(19(20,21)22)18(24)25-11-14/h9-13H,3-4,6-8H2,1-2H3,(H2,24,25)
InChIKeyJIFSTJZFZBTACO-UHFFFAOYSA-N
XLogP3.83
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile (CID 78318732) is 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile is CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile?
The InChIKey is JIFSTJZFZBTACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6/c1-12(2)28-17(13-3-6-27(7-4-13)8-5-23)10-16(26-28)14-9-15(19(20,21)22)18(24)25-11-14/h9-13H,3-4,6-8H2,1-2H3,(H2,24,25).
What are the key properties of 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile?
2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile has a molecular weight of 392.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 78318732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).