5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H18F4N4O3 — CID 118195304

IUPAC5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(CO)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C22H18F4N4O3/c23-16-5-14(7-27-9-16)19-6-15(8-28-20(19)30-10-13(11-30)12-31)21(32)29-17-1-3-18(4-2-17)33-22(24,25)26/h1-9,13,31H,10-12H2,(H,29,32)
InChIKeyAZNGRPVOOURPPE-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.86
Rot. Bonds6

About 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195304) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195304
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(CO)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C22H18F4N4O3/c23-16-5-14(7-27-9-16)19-6-15(8-28-20(19)30-10-13(11-30)12-31)21(32)29-17-1-3-18(4-2-17)33-22(24,25)26/h1-9,13,31H,10-12H2,(H,29,32)
InChIKeyAZNGRPVOOURPPE-UHFFFAOYSA-N
XLogP3.86
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195304) is 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(CO)C2)c(-c2cncc(F)c2)c1.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is AZNGRPVOOURPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c23-16-5-14(7-27-9-16)19-6-15(8-28-20(19)30-10-13(11-30)12-31)21(32)29-17-1-3-18(4-2-17)33-22(24,25)26/h1-9,13,31H,10-12H2,(H,29,32).
What are the key properties of 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-6-[3-(hydroxymethyl)azetidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).