N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C19H17F6N3O5S — CID 167762976

IUPACN-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)CC1CCN1)c1cc(-c2cccc(C(F)(F)F)c2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16F3N3O3S.C2HF3O2/c18-17(19,20)13-3-1-2-11(8-13)12-4-6-22-15(9-12)16(24)23-27(25,26)10-14-5-7-21-14;3-2(4,5)1(6)7/h1-4,6,8-9,14,21H,5,7,10H2,(H,23,24);(H,6,7)
InChIKeyAMGZMNHAYJOOJC-UHFFFAOYSA-N
MW513.42 g/mol
LogP2.82
Rot. Bonds5

About N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167762976) has the molecular formula C19H17F6N3O5S and a molecular weight of 513.42 g/mol. Its IUPAC name is N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167762976
Molecular FormulaC19H17F6N3O5S
Molecular Weight513.42 g/mol
Exact Mass513.08
IUPAC NameN-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NS(=O)(=O)CC1CCN1)c1cc(-c2cccc(C(F)(F)F)c2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16F3N3O3S.C2HF3O2/c18-17(19,20)13-3-1-2-11(8-13)12-4-6-22-15(9-12)16(24)23-27(25,26)10-14-5-7-21-14;3-2(4,5)1(6)7/h1-4,6,8-9,14,21H,5,7,10H2,(H,23,24);(H,6,7)
InChIKeyAMGZMNHAYJOOJC-UHFFFAOYSA-N
XLogP2.82
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 167762976) is N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NS(=O)(=O)CC1CCN1)c1cc(-c2cccc(C(F)(F)F)c2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AMGZMNHAYJOOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S.C2HF3O2/c18-17(19,20)13-3-1-2-11(8-13)12-4-6-22-15(9-12)16(24)23-27(25,26)10-14-5-7-21-14;3-2(4,5)1(6)7/h1-4,6,8-9,14,21H,5,7,10H2,(H,23,24);(H,6,7).
What are the key properties of N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 513.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-2-ylmethylsulfonyl)-4-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167762976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).