N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H27F3N6O3 — CID 118172648

IUPACN-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCC4CC4)cc3n2)CC1
InChIInChI=1S/C25H27F3N6O3/c1-32-7-9-33(10-8-32)23(35)14-34-13-17-11-20(21(12-19(17)31-34)37-15-16-5-6-16)30-24(36)18-3-2-4-22(29-18)25(26,27)28/h2-4,11-13,16H,5-10,14-15H2,1H3,(H,30,36)
InChIKeyYSZZAUQYYQVUPX-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.27
Rot. Bonds7

About N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172648) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172648
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC NameN-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCC4CC4)cc3n2)CC1
InChIInChI=1S/C25H27F3N6O3/c1-32-7-9-33(10-8-32)23(35)14-34-13-17-11-20(21(12-19(17)31-34)37-15-16-5-6-16)30-24(36)18-3-2-4-22(29-18)25(26,27)28/h2-4,11-13,16H,5-10,14-15H2,1H3,(H,30,36)
InChIKeyYSZZAUQYYQVUPX-UHFFFAOYSA-N
XLogP3.27
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172648) is N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCC4CC4)cc3n2)CC1.
What is the InChIKey of N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is YSZZAUQYYQVUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-32-7-9-33(10-8-32)23(35)14-34-13-17-11-20(21(12-19(17)31-34)37-15-16-5-6-16)30-24(36)18-3-2-4-22(29-18)25(26,27)28/h2-4,11-13,16H,5-10,14-15H2,1H3,(H,30,36).
What are the key properties of N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopropylmethoxy)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).