N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide

C30H25F3N8O3 — CID 118182569

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(-c2cn[nH]c2C(F)(F)F)n1
InChIInChI=1S/C30H25F3N8O3/c31-30(32,33)27-22(16-34-37-27)24-7-4-8-25(36-24)28(43)35-21-9-10-23-20(15-21)17-41(38-23)18-26(42)39-11-13-40(14-12-39)29(44)19-5-2-1-3-6-19/h1-10,15-17H,11-14,18H2,(H,34,37)(H,35,43)
InChIKeyPRTWLQHUWQXJAG-UHFFFAOYSA-N
MW602.58 g/mol
LogP4.08
Rot. Bonds6

About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 118182569) has the molecular formula C30H25F3N8O3 and a molecular weight of 602.58 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID118182569
Molecular FormulaC30H25F3N8O3
Molecular Weight602.58 g/mol
Exact Mass602.20
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(-c2cn[nH]c2C(F)(F)F)n1
InChIInChI=1S/C30H25F3N8O3/c31-30(32,33)27-22(16-34-37-27)24-7-4-8-25(36-24)28(43)35-21-9-10-23-20(15-21)17-41(38-23)18-26(42)39-11-13-40(14-12-39)29(44)19-5-2-1-3-6-19/h1-10,15-17H,11-14,18H2,(H,34,37)(H,35,43)
InChIKeyPRTWLQHUWQXJAG-UHFFFAOYSA-N
XLogP4.08
TPSA129.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
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]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide (CID 118182569) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(-c2cn[nH]c2C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is PRTWLQHUWQXJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N8O3/c31-30(32,33)27-22(16-34-37-27)24-7-4-8-25(36-24)28(43)35-21-9-10-23-20(15-21)17-41(38-23)18-26(42)39-11-13-40(14-12-39)29(44)19-5-2-1-3-6-19/h1-10,15-17H,11-14,18H2,(H,34,37)(H,35,43).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 602.58 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 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]indazol-5-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118182569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).