N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C23H21F3N6O3 — CID 162677175

IUPACN-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nn(C3CN(C(=O)CC#N)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H21F3N6O3/c1-22(2,35)15-9-17-13(10-32(30-17)14-11-31(12-14)20(33)6-7-27)8-18(15)29-21(34)16-4-3-5-19(28-16)23(24,25)26/h3-5,8-10,14,35H,6,11-12H2,1-2H3,(H,29,34)
InChIKeyHAIBYQJFNKYMOC-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.23
Rot. Bonds5

About N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 162677175) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID162677175
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC NameN-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nn(C3CN(C(=O)CC#N)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H21F3N6O3/c1-22(2,35)15-9-17-13(10-32(30-17)14-11-31(12-14)20(33)6-7-27)8-18(15)29-21(34)16-4-3-5-19(28-16)23(24,25)26/h3-5,8-10,14,35H,6,11-12H2,1-2H3,(H,29,34)
InChIKeyHAIBYQJFNKYMOC-UHFFFAOYSA-N
XLogP3.23
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 162677175) is N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nn(C3CN(C(=O)CC#N)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is HAIBYQJFNKYMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-22(2,35)15-9-17-13(10-32(30-17)14-11-31(12-14)20(33)6-7-27)8-18(15)29-21(34)16-4-3-5-19(28-16)23(24,25)26/h3-5,8-10,14,35H,6,11-12H2,1-2H3,(H,29,34).
What are the key properties of N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 162677175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).