3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C20H20F3N5O2 — CID 77151303

IUPAC3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(C1CCCC1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5.C2HF3O2/c19-8-5-17(13-3-1-2-4-13)23-12-14(11-22-23)15-6-9-20-18-16(15)7-10-21-18;3-2(4,5)1(6)7/h6-7,9-13,17H,1-5H2,(H,20,21);(H,6,7)
InChIKeyOCEJYVYGKDIHHS-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.70
Rot. Bonds4

About 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 77151303) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID77151303
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(C1CCCC1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5.C2HF3O2/c19-8-5-17(13-3-1-2-4-13)23-12-14(11-22-23)15-6-9-20-18-16(15)7-10-21-18;3-2(4,5)1(6)7/h6-7,9-13,17H,1-5H2,(H,20,21);(H,6,7)
InChIKeyOCEJYVYGKDIHHS-UHFFFAOYSA-N
XLogP4.70
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 77151303) is 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is N#CCC(C1CCCC1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OCEJYVYGKDIHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5.C2HF3O2/c19-8-5-17(13-3-1-2-4-13)23-12-14(11-22-23)15-6-9-20-18-16(15)7-10-21-18;3-2(4,5)1(6)7/h6-7,9-13,17H,1-5H2,(H,20,21);(H,6,7).
What are the key properties of 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 419.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 77151303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).