6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C28H25F5N4O4 — CID 142796030

IUPAC6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C(=O)Nc1cc(-c2nc(-c3cc(F)cc(F)c3)ccc2C(N)=O)ccc1OC(F)(F)F)N1CC2CCC(C1)O2
InChIInChI=1S/C28H25F5N4O4/c1-14(37-12-19-3-4-20(13-37)40-19)27(39)36-23-10-15(2-7-24(23)41-28(31,32)33)25-21(26(34)38)5-6-22(35-25)16-8-17(29)11-18(30)9-16/h2,5-11,14,19-20H,3-4,12-13H2,1H3,(H2,34,38)(H,36,39)
InChIKeyDMEPMPNHWLHDEK-UHFFFAOYSA-N
MW576.52 g/mol
LogP4.88
Rot. Bonds7

About 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 142796030) has the molecular formula C28H25F5N4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID142796030
Molecular FormulaC28H25F5N4O4
Molecular Weight576.52 g/mol
Exact Mass576.18
IUPAC Name6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C(=O)Nc1cc(-c2nc(-c3cc(F)cc(F)c3)ccc2C(N)=O)ccc1OC(F)(F)F)N1CC2CCC(C1)O2
InChIInChI=1S/C28H25F5N4O4/c1-14(37-12-19-3-4-20(13-37)40-19)27(39)36-23-10-15(2-7-24(23)41-28(31,32)33)25-21(26(34)38)5-6-22(35-25)16-8-17(29)11-18(30)9-16/h2,5-11,14,19-20H,3-4,12-13H2,1H3,(H2,34,38)(H,36,39)
InChIKeyDMEPMPNHWLHDEK-UHFFFAOYSA-N
XLogP4.88
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-[4-(4-Fluorophenoxy)phenyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 10340527
6-[4-(4-Fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)pyridine-2-carboxamide
CID 56943490
US10130633, Example 60
CID 86291853
US10130633, Example 63
CID 86291854
US10130633, Example 64
CID 86292056
US10130633, Example 68
CID 86292058
US10130633, Example 182
CID 86292059
US10130633, Example 247
CID 86292060
US10130633, Example 71
CID 86292247
US10130633, Example 72
CID 86292248
US10130633, Example 73
CID 86292249
US10130633, Example 80
CID 86292442

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 142796030) is 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CC(C(=O)Nc1cc(-c2nc(-c3cc(F)cc(F)c3)ccc2C(N)=O)ccc1OC(F)(F)F)N1CC2CCC(C1)O2.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is DMEPMPNHWLHDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N4O4/c1-14(37-12-19-3-4-20(13-37)40-19)27(39)36-23-10-15(2-7-24(23)41-28(31,32)33)25-21(26(34)38)5-6-22(35-25)16-8-17(29)11-18(30)9-16/h2,5-11,14,19-20H,3-4,12-13H2,1H3,(H2,34,38)(H,36,39).
What are the key properties of 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 576.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 142796030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).