N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide

C25H28F3N7O3 — CID 118182676

IUPACN,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C25H28F3N7O3/c1-3-32(4-2)24(38)34-12-10-33(11-13-34)22(36)16-35-15-17-14-18(8-9-19(17)31-35)29-23(37)20-6-5-7-21(30-20)25(26,27)28/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,29,37)
InChIKeyDWEZHGGNWMPFDO-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.31
Rot. Bonds6

About N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide

N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide (PubChem CID 118182676) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide
PubChem CID118182676
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC NameN,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
InChIInChI=1S/C25H28F3N7O3/c1-3-32(4-2)24(38)34-12-10-33(11-13-34)22(36)16-35-15-17-14-18(8-9-19(17)31-35)29-23(37)20-6-5-7-21(30-20)25(26,27)28/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,29,37)
InChIKeyDWEZHGGNWMPFDO-UHFFFAOYSA-N
XLogP3.31
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide (CID 118182676) is N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1.
What is the InChIKey of N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide?
The InChIKey is DWEZHGGNWMPFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-3-32(4-2)24(38)34-12-10-33(11-13-34)22(36)16-35-15-17-14-18(8-9-19(17)31-35)29-23(37)20-6-5-7-21(30-20)25(26,27)28/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,29,37).
What are the key properties of N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide?
N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 118182676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).