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

C17H19F3N4O3 — CID 66597387

IUPAC3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCO)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O.C2HF3O2/c1-15(2,5-8-20)19-10-11(9-18-19)12-3-6-16-14-13(12)4-7-17-14;3-2(4,5)1(6)7/h3-4,6-7,9-10,20H,5,8H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyGJNJSOWTPKYIOX-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.18
Rot. Bonds4

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

3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 66597387) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID66597387
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCO)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O.C2HF3O2/c1-15(2,5-8-20)19-10-11(9-18-19)12-3-6-16-14-13(12)4-7-17-14;3-2(4,5)1(6)7/h3-4,6-7,9-10,20H,5,8H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyGJNJSOWTPKYIOX-UHFFFAOYSA-N
XLogP3.18
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid (CID 66597387) is 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid is CC(C)(CCO)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is GJNJSOWTPKYIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C2HF3O2/c1-15(2,5-8-20)19-10-11(9-18-19)12-3-6-16-14-13(12)4-7-17-14;3-2(4,5)1(6)7/h3-4,6-7,9-10,20H,5,8H2,1-2H3,(H,16,17);(H,6,7).
What are the key properties of 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid?
3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 384.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).