2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid

C30H31F3N4O7 — CID 171346288

IUPAC2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1
InChIInChI=1S/C30H31F3N4O7/c31-30(32,33)43-23-4-2-1-3-21(23)26-22(27(44-36-26)18-5-6-18)17-41-20-13-29(42-16-20)9-11-37(12-10-29)24-8-7-19(14-34-24)28(40)35-15-25(38)39/h1-4,7-8,14,18,20H,5-6,9-13,15-17H2,(H,35,40)(H,38,39)
InChIKeyZWZHWTGHALHPPC-UHFFFAOYSA-N
MW616.59 g/mol
LogP4.67
Rot. Bonds10

About 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid

2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 171346288) has the molecular formula C30H31F3N4O7 and a molecular weight of 616.59 g/mol. Its IUPAC name is 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid
PubChem CID171346288
Molecular FormulaC30H31F3N4O7
Molecular Weight616.59 g/mol
Exact Mass616.21
IUPAC Name2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1
InChIInChI=1S/C30H31F3N4O7/c31-30(32,33)43-23-4-2-1-3-21(23)26-22(27(44-36-26)18-5-6-18)17-41-20-13-29(42-16-20)9-11-37(12-10-29)24-8-7-19(14-34-24)28(40)35-15-25(38)39/h1-4,7-8,14,18,20H,5-6,9-13,15-17H2,(H,35,40)(H,38,39)
InChIKeyZWZHWTGHALHPPC-UHFFFAOYSA-N
XLogP4.67
TPSA136.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

US10730863, Example 58
CID 138602066
US10730863, Example 49
CID 138602188
US11091471, Example 141
CID 134604398
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-N-methylsulfonylpyridine-3-carboxamide
CID 171350049
6-[3-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid
CID 171357649
US20240116912, Example 61
CID 164566562
US20240116912, Example 60
CID 164566655
US20240116912, Example 69
CID 171420472
US20240116912, Example 68
CID 171420492
US20240116912, Example 63
CID 171902582
US20240116912, Example 64
CID 171902583
US20240116912, Example 66
CID 171902584

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid (CID 171346288) is 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1.
What is the InChIKey of 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is ZWZHWTGHALHPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O7/c31-30(32,33)43-23-4-2-1-3-21(23)26-22(27(44-36-26)18-5-6-18)17-41-20-13-29(42-16-20)9-11-37(12-10-29)24-8-7-19(14-34-24)28(40)35-15-25(38)39/h1-4,7-8,14,18,20H,5-6,9-13,15-17H2,(H,35,40)(H,38,39).
What are the key properties of 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid?
2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 616.59 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 171346288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).