(7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

C26H28N6O3 — CID 164537716

IUPAC(7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCN([C@@H]2CCNc3c2nn(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)CC1
InChIInChI=1S/C26H28N6O3/c1-2-22(33)31-16-14-30(15-17-31)21-12-13-28-24-23(21)29-32(25(24)26(27)34)18-8-10-20(11-9-18)35-19-6-4-3-5-7-19/h2-11,21,28H,1,12-17H2,(H2,27,34)/t21-/m1/s1
InChIKeyGGGFIIVWEWVEPH-OAQYLSRUSA-N
MW472.55 g/mol
LogP2.95
Rot. Bonds6

About (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide

(7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (PubChem CID 164537716) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
PubChem CID164537716
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCN([C@@H]2CCNc3c2nn(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)CC1
InChIInChI=1S/C26H28N6O3/c1-2-22(33)31-16-14-30(15-17-31)21-12-13-28-24-23(21)29-32(25(24)26(27)34)18-8-10-20(11-9-18)35-19-6-4-3-5-7-19/h2-11,21,28H,1,12-17H2,(H2,27,34)/t21-/m1/s1
InChIKeyGGGFIIVWEWVEPH-OAQYLSRUSA-N
XLogP2.95
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The IUPAC name of (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide (CID 164537716) is (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The canonical SMILES for (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is C=CC(=O)N1CCN([C@@H]2CCNc3c2nn(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)CC1.
What is the InChIKey of (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
The InChIKey is GGGFIIVWEWVEPH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-2-22(33)31-16-14-30(15-17-31)21-12-13-28-24-23(21)29-32(25(24)26(27)34)18-8-10-20(11-9-18)35-19-6-4-3-5-7-19/h2-11,21,28H,1,12-17H2,(H2,27,34)/t21-/m1/s1.
What are the key properties of (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide?
(7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(4-phenoxyphenyl)-7-(4-prop-2-enoylpiperazin-1-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164537716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).