N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H20F3N5O3 — CID 118172855

IUPACN-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(CC(=O)N3CCCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H20F3N5O3/c1-32-17-10-15-13(11-29(27-15)12-19(30)28-7-2-3-8-28)9-16(17)26-20(31)14-5-4-6-18(25-14)21(22,23)24/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,26,31)
InChIKeyKLYUIULBOLQCAO-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.33
Rot. Bonds5

About N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172855) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172855
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(CC(=O)N3CCCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H20F3N5O3/c1-32-17-10-15-13(11-29(27-15)12-19(30)28-7-2-3-8-28)9-16(17)26-20(31)14-5-4-6-18(25-14)21(22,23)24/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,26,31)
InChIKeyKLYUIULBOLQCAO-UHFFFAOYSA-N
XLogP3.33
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172855) is N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(CC(=O)N3CCCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is KLYUIULBOLQCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-32-17-10-15-13(11-29(27-15)12-19(30)28-7-2-3-8-28)9-16(17)26-20(31)14-5-4-6-18(25-14)21(22,23)24/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,26,31).
What are the key properties of N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).