2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H27F6N5O6 — CID 117072833

IUPAC2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1ccnc(OC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N5O2.2C2HF3O2/c31-25(28-21-6-7-23-20(14-21)16-27-29-23)19-8-11-26-24(15-19)32-22-9-12-30(13-10-22)17-18-4-2-1-3-5-18;2*3-2(4,5)1(6)7/h1-8,11,14-16,22H,9-10,12-13,17H2,(H,27,29)(H,28,31);2*(H,6,7)
InChIKeyGXQHSKGKPXWBSS-UHFFFAOYSA-N
MW655.55 g/mol
LogP5.52
Rot. Bonds6

About 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117072833) has the molecular formula C29H27F6N5O6 and a molecular weight of 655.55 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117072833
Molecular FormulaC29H27F6N5O6
Molecular Weight655.55 g/mol
Exact Mass655.19
IUPAC Name2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1ccnc(OC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N5O2.2C2HF3O2/c31-25(28-21-6-7-23-20(14-21)16-27-29-23)19-8-11-26-24(15-19)32-22-9-12-30(13-10-22)17-18-4-2-1-3-5-18;2*3-2(4,5)1(6)7/h1-8,11,14-16,22H,9-10,12-13,17H2,(H,27,29)(H,28,31);2*(H,6,7)
InChIKeyGXQHSKGKPXWBSS-UHFFFAOYSA-N
XLogP5.52
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.55
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117072833) is 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc2[nH]ncc2c1)c1ccnc(OC2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GXQHSKGKPXWBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.2C2HF3O2/c31-25(28-21-6-7-23-20(14-21)16-27-29-23)19-8-11-26-24(15-19)32-22-9-12-30(13-10-22)17-18-4-2-1-3-5-18;2*3-2(4,5)1(6)7/h1-8,11,14-16,22H,9-10,12-13,17H2,(H,27,29)(H,28,31);2*(H,6,7).
What are the key properties of 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 655.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)oxy-N-(1H-indazol-5-yl)pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).