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

C18H18F3N5O2 — CID 66597217

IUPAC4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5.C2HF3O2/c1-16(2,6-3-7-17)21-11-12(10-20-21)13-4-8-18-15-14(13)5-9-19-15;3-2(4,5)1(6)7/h4-5,8-11H,3,6H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyPJXJELXCKAZADN-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.10
Rot. Bonds4

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

4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 66597217) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid
PubChem CID66597217
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N5.C2HF3O2/c1-16(2,6-3-7-17)21-11-12(10-20-21)13-4-8-18-15-14(13)5-9-19-15;3-2(4,5)1(6)7/h4-5,8-11H,3,6H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyPJXJELXCKAZADN-UHFFFAOYSA-N
XLogP4.10
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid (CID 66597217) is 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid is CC(C)(CCC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PJXJELXCKAZADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5.C2HF3O2/c1-16(2,6-3-7-17)21-11-12(10-20-21)13-4-8-18-15-14(13)5-9-19-15;3-2(4,5)1(6)7/h4-5,8-11H,3,6H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid?
4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 393.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]pentanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).