2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid

C33H38FN5O5 — CID 176923866

IUPAC2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3cccc4c3CN(C(C)C(=O)O)C4)C2)C1)C(C)C
InChIInChI=1S/C33H38FN5O5/c1-5-39(20(2)3)31(40)25-11-23(34)9-10-28(25)44-29-14-35-19-36-30(29)38-17-33(18-38)12-24(13-33)43-27-8-6-7-22-15-37(16-26(22)27)21(4)32(41)42/h6-11,14,19-21,24H,5,12-13,15-18H2,1-4H3,(H,41,42)
InChIKeyPKWHDQSXJGHGPL-UHFFFAOYSA-N
MW603.70 g/mol
LogP5.11
Rot. Bonds10

About 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid

2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid (PubChem CID 176923866) has the molecular formula C33H38FN5O5 and a molecular weight of 603.70 g/mol. Its IUPAC name is 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid
PubChem CID176923866
Molecular FormulaC33H38FN5O5
Molecular Weight603.70 g/mol
Exact Mass603.29
IUPAC Name2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3cccc4c3CN(C(C)C(=O)O)C4)C2)C1)C(C)C
InChIInChI=1S/C33H38FN5O5/c1-5-39(20(2)3)31(40)25-11-23(34)9-10-28(25)44-29-14-35-19-36-30(29)38-17-33(18-38)12-24(13-33)43-27-8-6-7-22-15-37(16-26(22)27)21(4)32(41)42/h6-11,14,19-21,24H,5,12-13,15-18H2,1-4H3,(H,41,42)
InChIKeyPKWHDQSXJGHGPL-UHFFFAOYSA-N
XLogP5.11
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethane;N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[6-[(6-propyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923874
2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 176923737
tert-butyl 4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923570
N-ethyl-5-fluoro-2-[4-[6-[[6-(2-hydroxy-2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924380
N-ethyl-5-fluoro-2-[4-[6-[[6-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924339
N-ethyl-5-fluoro-2-[4-[6-[[6-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176923464
N-ethyl-5-fluoro-2-[4-[6-[[7-[4-(methylamino)butyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924075
N-ethyl-5-fluoro-2-[4-[6-[[6-[(1-methylpyrazol-3-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924697
N-ethyl-5-fluoro-2-[4-[6-[[6-[3-(1-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176924318
N-ethyl-5-fluoro-2-[4-[6-[[6-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176923522
2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 176923998
2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 166150738

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid?
The IUPAC name of 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid (CID 176923866) is 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid?
The canonical SMILES for 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3cccc4c3CN(C(C)C(=O)O)C4)C2)C1)C(C)C.
What is the InChIKey of 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid?
The InChIKey is PKWHDQSXJGHGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O5/c1-5-39(20(2)3)31(40)25-11-23(34)9-10-28(25)44-29-14-35-19-36-30(29)38-17-33(18-38)12-24(13-33)43-27-8-6-7-22-15-37(16-26(22)27)21(4)32(41)42/h6-11,14,19-21,24H,5,12-13,15-18H2,1-4H3,(H,41,42).
What are the key properties of 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid?
2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid has a molecular weight of 603.70 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid is sourced from PubChem (CID 176923866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).