N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine

C36H37F3N6O4 — CID 158015963

IUPACN-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine
SMILESCCOc1ccc(NC(=O)c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.FC(F)(F)c1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1
InChIInChI=1S/C19H21N3O3.C17H16F3N3O/c1-2-24-17-8-7-14(10-21-17)22-19(23)13-5-3-12(4-6-13)18-16-9-15(25-18)11-20-16;18-17(19,20)15-6-5-12(8-22-15)23-11-3-1-10(2-4-11)16-14-7-13(24-16)9-21-14/h3-8,10,15-16,18,20H,2,9,11H2,1H3,(H,22,23);1-6,8,13-14,16,21,23H,7,9H2/t15-,16-,18+;13-,14-,16+/m00/s1
InChIKeyFFLRCCASYWMHSB-KUKQZUAKSA-N
MW674.72 g/mol
LogP6.18
Rot. Bonds8

About N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine

N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine (PubChem CID 158015963) has the molecular formula C36H37F3N6O4 and a molecular weight of 674.72 g/mol. Its IUPAC name is N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound NameN-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine
PubChem CID158015963
Molecular FormulaC36H37F3N6O4
Molecular Weight674.72 g/mol
Exact Mass674.28
IUPAC NameN-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine
SMILESCCOc1ccc(NC(=O)c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.FC(F)(F)c1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1
InChIInChI=1S/C19H21N3O3.C17H16F3N3O/c1-2-24-17-8-7-14(10-21-17)22-19(23)13-5-3-12(4-6-13)18-16-9-15(25-18)11-20-16;18-17(19,20)15-6-5-12(8-22-15)23-11-3-1-10(2-4-11)16-14-7-13(24-16)9-21-14/h3-8,10,15-16,18,20H,2,9,11H2,1H3,(H,22,23);1-6,8,13-14,16,21,23H,7,9H2/t15-,16-,18+;13-,14-,16+/m00/s1
InChIKeyFFLRCCASYWMHSB-KUKQZUAKSA-N
XLogP6.18
TPSA118.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine with MolForge

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Related Compounds

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N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
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N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118870913
N-(6'-((1,4-dioxan-2-yl)methoxy)-2-methyl-5'-morpholino-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90456490
N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxypyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456895
N-[6-methyl-5-[5-morpholin-4-yl-6-[(3R)-oxolan-3-yl]oxypyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609821
N-[5-[6-(3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123939863
5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride
CID 140856243
2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yloxy)-3-pyridinyl]-3-pyridinyl]pyridine-4-carboxamide
CID 117609579
N-[6-methyl-5-[5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yloxy)pyridin-3-yl]pyridin-3-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117609674
US9790230, Example 62
CID 118700331

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine (CID 158015963) is N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine is CCOc1ccc(NC(=O)c2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.FC(F)(F)c1ccc(Nc2ccc([C@H]3O[C@@H]4CN[C@H]3C4)cc2)cn1.
What is the InChIKey of N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine?
The InChIKey is FFLRCCASYWMHSB-KUKQZUAKSA-N. The full InChI is InChI=1S/C19H21N3O3.C17H16F3N3O/c1-2-24-17-8-7-14(10-21-17)22-19(23)13-5-3-12(4-6-13)18-16-9-15(25-18)11-20-16;18-17(19,20)15-6-5-12(8-22-15)23-11-3-1-10(2-4-11)16-14-7-13(24-16)9-21-14/h3-8,10,15-16,18,20H,2,9,11H2,1H3,(H,22,23);1-6,8,13-14,16,21,23H,7,9H2/t15-,16-,18+;13-,14-,16+/m00/s1.
What are the key properties of N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine?
N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 674.72 g/mol, XLogP of 6.18, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-pyridinyl)-4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]benzamide;N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 158015963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).