2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile

C21H23F3N6 — CID 78318733

IUPAC2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile
SMILESCC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(CC#N)CC1
InChIInChI=1S/C21H23F3N6/c1-13(2)30-19(14-3-6-29(7-4-14)8-5-25)10-18(28-30)15-9-16-17(21(22,23)24)12-27-20(16)26-11-15/h9-14H,3-4,6-8H2,1-2H3,(H,26,27)
InChIKeyYPASFDJPNWGCLN-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.73
Rot. Bonds4

About 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile

2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile (PubChem CID 78318733) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile
PubChem CID78318733
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile
SMILESCC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(CC#N)CC1
InChIInChI=1S/C21H23F3N6/c1-13(2)30-19(14-3-6-29(7-4-14)8-5-25)10-18(28-30)15-9-16-17(21(22,23)24)12-27-20(16)26-11-15/h9-14H,3-4,6-8H2,1-2H3,(H,26,27)
InChIKeyYPASFDJPNWGCLN-UHFFFAOYSA-N
XLogP4.73
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile (CID 78318733) is 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile is CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile?
The InChIKey is YPASFDJPNWGCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-13(2)30-19(14-3-6-29(7-4-14)8-5-25)10-18(28-30)15-9-16-17(21(22,23)24)12-27-20(16)26-11-15/h9-14H,3-4,6-8H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile?
2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile has a molecular weight of 416.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-propan-2-yl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-5-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 78318733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).