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

C19H21F3N4O3 — CID 68905075

IUPACcyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1cnn(-c2ccnc3[nH]ccc23)c1)C1CCCCC1
InChIInChI=1S/C17H20N4O.C2HF3O2/c22-16(12-4-2-1-3-5-12)13-10-20-21(11-13)15-7-9-19-17-14(15)6-8-18-17;3-2(4,5)1(6)7/h6-12,16,22H,1-5H2,(H,18,19);(H,6,7)
InChIKeyGDLXAAQTKHAYRI-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.00
Rot. Bonds3

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

cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 68905075) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID68905075
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Namecyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(c1cnn(-c2ccnc3[nH]ccc23)c1)C1CCCCC1
InChIInChI=1S/C17H20N4O.C2HF3O2/c22-16(12-4-2-1-3-5-12)13-10-20-21(11-13)15-7-9-19-17-14(15)6-8-18-17;3-2(4,5)1(6)7/h6-12,16,22H,1-5H2,(H,18,19);(H,6,7)
InChIKeyGDLXAAQTKHAYRI-UHFFFAOYSA-N
XLogP4.00
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 68905075) is cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(c1cnn(-c2ccnc3[nH]ccc23)c1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is GDLXAAQTKHAYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O.C2HF3O2/c22-16(12-4-2-1-3-5-12)13-10-20-21(11-13)15-7-9-19-17-14(15)6-8-18-17;3-2(4,5)1(6)7/h6-12,16,22H,1-5H2,(H,18,19);(H,6,7).
What are the key properties of cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 410.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68905075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).