N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide

C26H26FN5O4 — CID 129282347

IUPACN-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCCOc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1
InChIInChI=1S/C26H26FN5O4/c1-3-36-18-5-7-21(27)19(9-18)17-10-29-25(30-11-17)32-13-26(14-35-15-26)20-6-4-16(8-22(20)32)24(34)31(2)12-23(28)33/h4-11H,3,12-15H2,1-2H3,(H2,28,33)
InChIKeyYVASWUYTMAISFA-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.66
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide

N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (PubChem CID 129282347) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
PubChem CID129282347
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCCOc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1
InChIInChI=1S/C26H26FN5O4/c1-3-36-18-5-7-21(27)19(9-18)17-10-29-25(30-11-17)32-13-26(14-35-15-26)20-6-4-16(8-22(20)32)24(34)31(2)12-23(28)33/h4-11H,3,12-15H2,1-2H3,(H2,28,33)
InChIKeyYVASWUYTMAISFA-UHFFFAOYSA-N
XLogP2.66
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (CID 129282347) is N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is CCOc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The InChIKey is YVASWUYTMAISFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-3-36-18-5-7-21(27)19(9-18)17-10-29-25(30-11-17)32-13-26(14-35-15-26)20-6-4-16(8-22(20)32)24(34)31(2)12-23(28)33/h4-11H,3,12-15H2,1-2H3,(H2,28,33).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[5-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is sourced from PubChem (CID 129282347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).