N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

C32H31F3N6O2 — CID 21345729

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESCC(Nc1nccc(-c2cc(C(=O)NC3CN4CCC3CC4)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C32H31F3N6O2/c1-19(20-6-3-2-4-7-20)37-31-36-13-10-26(39-31)24-17-25(29(42)38-27-18-41-14-11-21(27)12-15-41)30(43)40-28(24)22-8-5-9-23(16-22)32(33,34)35/h2-10,13,16-17,19,21,27H,11-12,14-15,18H2,1H3,(H,38,42)(H,40,43)(H,36,37,39)
InChIKeyYMWHNHRJUNAGQM-UHFFFAOYSA-N
MW588.63 g/mol
LogP5.51
Rot. Bonds7

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 21345729) has the molecular formula C32H31F3N6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID21345729
Molecular FormulaC32H31F3N6O2
Molecular Weight588.63 g/mol
Exact Mass588.25
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESCC(Nc1nccc(-c2cc(C(=O)NC3CN4CCC3CC4)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C32H31F3N6O2/c1-19(20-6-3-2-4-7-20)37-31-36-13-10-26(39-31)24-17-25(29(42)38-27-18-41-14-11-21(27)12-15-41)30(43)40-28(24)22-8-5-9-23(16-22)32(33,34)35/h2-10,13,16-17,19,21,27H,11-12,14-15,18H2,1H3,(H,38,42)(H,40,43)(H,36,37,39)
InChIKeyYMWHNHRJUNAGQM-UHFFFAOYSA-N
XLogP5.51
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (CID 21345729) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is CC(Nc1nccc(-c2cc(C(=O)NC3CN4CCC3CC4)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is YMWHNHRJUNAGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2/c1-19(20-6-3-2-4-7-20)37-31-36-13-10-26(39-31)24-17-25(29(42)38-27-18-41-14-11-21(27)12-15-41)30(43)40-28(24)22-8-5-9-23(16-22)32(33,34)35/h2-10,13,16-17,19,21,27H,11-12,14-15,18H2,1H3,(H,38,42)(H,40,43)(H,36,37,39).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 588.63 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 21345729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).