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

C25H24FN5O3 — CID 129282276

IUPACN-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1
InChIInChI=1S/C25H24FN5O3/c1-15-3-6-20(26)18(7-15)17-9-28-24(29-10-17)31-12-25(13-34-14-25)19-5-4-16(8-21(19)31)23(33)30(2)11-22(27)32/h3-10H,11-14H2,1-2H3,(H2,27,32)
InChIKeyMHIFLJLLVINNDJ-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.57
Rot. Bonds5

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

N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (PubChem CID 129282276) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
PubChem CID129282276
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC NameN-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1
InChIInChI=1S/C25H24FN5O3/c1-15-3-6-20(26)18(7-15)17-9-28-24(29-10-17)31-12-25(13-34-14-25)19-5-4-16(8-21(19)31)23(33)30(2)11-22(27)32/h3-10H,11-14H2,1-2H3,(H2,27,32)
InChIKeyMHIFLJLLVINNDJ-UHFFFAOYSA-N
XLogP2.57
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (CID 129282276) is N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)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-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is Cc1ccc(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-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The InChIKey is MHIFLJLLVINNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-15-3-6-20(26)18(7-15)17-9-28-24(29-10-17)31-12-25(13-34-14-25)19-5-4-16(8-21(19)31)23(33)30(2)11-22(27)32/h3-10H,11-14H2,1-2H3,(H2,27,32).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is sourced from PubChem (CID 129282276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).