6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H20F3N5O3 — CID 118198927

IUPAC6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCOCC2)c(-c2cncnc2)c1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-4-2-17(3-5-18)29-21(31)15-10-19(16-11-26-14-27-12-16)20(28-13-15)30-6-1-8-32-9-7-30/h2-5,10-14H,1,6-9H2,(H,29,31)
InChIKeyIZOQYTBURMSLFU-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.92
Rot. Bonds5

About 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118198927) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118198927
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCOCC2)c(-c2cncnc2)c1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-4-2-17(3-5-18)29-21(31)15-10-19(16-11-26-14-27-12-16)20(28-13-15)30-6-1-8-32-9-7-30/h2-5,10-14H,1,6-9H2,(H,29,31)
InChIKeyIZOQYTBURMSLFU-UHFFFAOYSA-N
XLogP3.92
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118198927) is 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCOCC2)c(-c2cncnc2)c1.
What is the InChIKey of 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is IZOQYTBURMSLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-4-2-17(3-5-18)29-21(31)15-10-19(16-11-26-14-27-12-16)20(28-13-15)30-6-1-8-32-9-7-30/h2-5,10-14H,1,6-9H2,(H,29,31).
What are the key properties of 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118198927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).