N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide

C22H19F4N5O2 — CID 170248704

IUPACN-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide
SMILESCCc1cncc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C22H19F4N5O2/c1-2-13-5-16(10-27-9-13)30-21(32)19-20(29-4-3-28-19)31-11-18(12-31)33-17-7-14(22(24,25)26)6-15(23)8-17/h3-10,18H,2,11-12H2,1H3,(H,30,32)
InChIKeySWDHUAXURKWXHU-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.11
Rot. Bonds6

About N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide

N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide (PubChem CID 170248704) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide
PubChem CID170248704
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC NameN-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide
SMILESCCc1cncc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C22H19F4N5O2/c1-2-13-5-16(10-27-9-13)30-21(32)19-20(29-4-3-28-19)31-11-18(12-31)33-17-7-14(22(24,25)26)6-15(23)8-17/h3-10,18H,2,11-12H2,1H3,(H,30,32)
InChIKeySWDHUAXURKWXHU-UHFFFAOYSA-N
XLogP4.11
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide (CID 170248704) is N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide is CCc1cncc(NC(=O)c2nccnc2N2CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is SWDHUAXURKWXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-2-13-5-16(10-27-9-13)30-21(32)19-20(29-4-3-28-19)31-11-18(12-31)33-17-7-14(22(24,25)26)6-15(23)8-17/h3-10,18H,2,11-12H2,1H3,(H,30,32).
What are the key properties of N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide?
N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-3-pyridinyl)-3-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 170248704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).