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

C22H19F3N4O3 — CID 118195133

IUPAC6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(CO)C2)c(-c2cccnc2)c1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)32-18-5-3-17(4-6-18)28-21(31)16-8-19(15-2-1-7-26-9-15)20(27-10-16)29-11-14(12-29)13-30/h1-10,14,30H,11-13H2,(H,28,31)
InChIKeyVCQPHTUOLDOAAA-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.72
Rot. Bonds6

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

6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195133) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195133
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(CO)C2)c(-c2cccnc2)c1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)32-18-5-3-17(4-6-18)28-21(31)16-8-19(15-2-1-7-26-9-15)20(27-10-16)29-11-14(12-29)13-30/h1-10,14,30H,11-13H2,(H,28,31)
InChIKeyVCQPHTUOLDOAAA-UHFFFAOYSA-N
XLogP3.72
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195133) is 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(CO)C2)c(-c2cccnc2)c1.
What is the InChIKey of 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is VCQPHTUOLDOAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-22(24,25)32-18-5-3-17(4-6-18)28-21(31)16-8-19(15-2-1-7-26-9-15)20(27-10-16)29-11-14(12-29)13-30/h1-10,14,30H,11-13H2,(H,28,31).
What are the key properties of 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)azetidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).