N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

C23H22F3N9O3 — CID 118172887

IUPACN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(-n5cnnc5)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C23H22F3N9O3/c1-32-5-7-33(8-6-32)21(36)12-35-11-15-9-18(19(10-17(15)31-35)38-23(24,25)26)30-22(37)16-3-2-4-20(29-16)34-13-27-28-14-34/h2-4,9-11,13-14H,5-8,12H2,1H3,(H,30,37)
InChIKeyIVUXUSKBBVQGDU-UHFFFAOYSA-N
MW529.48 g/mol
LogP1.94
Rot. Bonds6

About N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (PubChem CID 118172887) has the molecular formula C23H22F3N9O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
PubChem CID118172887
Molecular FormulaC23H22F3N9O3
Molecular Weight529.48 g/mol
Exact Mass529.18
IUPAC NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(-n5cnnc5)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C23H22F3N9O3/c1-32-5-7-33(8-6-32)21(36)12-35-11-15-9-18(19(10-17(15)31-35)38-23(24,25)26)30-22(37)16-3-2-4-20(29-16)34-13-27-28-14-34/h2-4,9-11,13-14H,5-8,12H2,1H3,(H,30,37)
InChIKeyIVUXUSKBBVQGDU-UHFFFAOYSA-N
XLogP1.94
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (CID 118172887) is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(-n5cnnc5)n4)c(OC(F)(F)F)cc3n2)CC1.
What is the InChIKey of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The InChIKey is IVUXUSKBBVQGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O3/c1-32-5-7-33(8-6-32)21(36)12-35-11-15-9-18(19(10-17(15)31-35)38-23(24,25)26)30-22(37)16-3-2-4-20(29-16)34-13-27-28-14-34/h2-4,9-11,13-14H,5-8,12H2,1H3,(H,30,37).
What are the key properties of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide has a molecular weight of 529.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 118172887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).