N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H20ClF3N6O2 — CID 118172659

IUPACN-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C)C1CN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)C1
InChIInChI=1S/C21H20ClF3N6O2/c1-29(2)13-9-30(10-13)19(32)11-31-8-12-6-17(14(22)7-16(12)28-31)27-20(33)15-4-3-5-18(26-15)21(23,24)25/h3-8,13H,9-11H2,1-2H3,(H,27,33)
InChIKeyVEFOSDPPROTZDR-UHFFFAOYSA-N
MW480.88 g/mol
LogP3.13
Rot. Bonds5

About N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172659) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172659
Molecular FormulaC21H20ClF3N6O2
Molecular Weight480.88 g/mol
Exact Mass480.13
IUPAC NameN-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN(C)C1CN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)C1
InChIInChI=1S/C21H20ClF3N6O2/c1-29(2)13-9-30(10-13)19(32)11-31-8-12-6-17(14(22)7-16(12)28-31)27-20(33)15-4-3-5-18(26-15)21(23,24)25/h3-8,13H,9-11H2,1-2H3,(H,27,33)
InChIKeyVEFOSDPPROTZDR-UHFFFAOYSA-N
XLogP3.13
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172659) is N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(C)C1CN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)C1.
What is the InChIKey of N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VEFOSDPPROTZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-29(2)13-9-30(10-13)19(32)11-31-8-12-6-17(14(22)7-16(12)28-31)27-20(33)15-4-3-5-18(26-15)21(23,24)25/h3-8,13H,9-11H2,1-2H3,(H,27,33).
What are the key properties of N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 480.88 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).