N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C30H29F3N6O4 — CID 118172527

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)Oc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C30H29F3N6O4/c1-19(2)43-25-16-23-21(15-24(25)35-28(41)22-9-6-10-26(34-22)30(31,32)33)17-39(36-23)18-27(40)37-11-13-38(14-12-37)29(42)20-7-4-3-5-8-20/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,35,41)
InChIKeyKPXHCAKGRVHLDT-UHFFFAOYSA-N
MW594.59 g/mol
LogP4.47
Rot. Bonds7

About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172527) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172527
Molecular FormulaC30H29F3N6O4
Molecular Weight594.59 g/mol
Exact Mass594.22
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)Oc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C30H29F3N6O4/c1-19(2)43-25-16-23-21(15-24(25)35-28(41)22-9-6-10-26(34-22)30(31,32)33)17-39(36-23)18-27(40)37-11-13-38(14-12-37)29(42)20-7-4-3-5-8-20/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,35,41)
InChIKeyKPXHCAKGRVHLDT-UHFFFAOYSA-N
XLogP4.47
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172527) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)Oc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is KPXHCAKGRVHLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-19(2)43-25-16-23-21(15-24(25)35-28(41)22-9-6-10-26(34-22)30(31,32)33)17-39(36-23)18-27(40)37-11-13-38(14-12-37)29(42)20-7-4-3-5-8-20/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,35,41).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).