N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H26F3N5O5 — CID 155825840

IUPACN-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(C2)OCCC3CCNC(=O)c2cccn2C)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O3.C2HF3O2/c1-23-8-3-4-15(23)18(25)20-7-5-14-6-9-27-19(14)11-24(12-19)16-10-17(26-2)22-13-21-16;3-2(4,5)1(6)7/h3-4,8,10,13-14H,5-7,9,11-12H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyUKSCAASMEOSLRO-UHFFFAOYSA-N
MW485.46 g/mol
LogP1.87
Rot. Bonds6

About N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155825840) has the molecular formula C21H26F3N5O5 and a molecular weight of 485.46 g/mol. Its IUPAC name is N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155825840
Molecular FormulaC21H26F3N5O5
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC NameN-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(C2)OCCC3CCNC(=O)c2cccn2C)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O3.C2HF3O2/c1-23-8-3-4-15(23)18(25)20-7-5-14-6-9-27-19(14)11-24(12-19)16-10-17(26-2)22-13-21-16;3-2(4,5)1(6)7/h3-4,8,10,13-14H,5-7,9,11-12H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyUKSCAASMEOSLRO-UHFFFAOYSA-N
XLogP1.87
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155825840) is N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(C2)OCCC3CCNC(=O)c2cccn2C)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UKSCAASMEOSLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.C2HF3O2/c1-23-8-3-4-15(23)18(25)20-7-5-14-6-9-27-19(14)11-24(12-19)16-10-17(26-2)22-13-21-16;3-2(4,5)1(6)7/h3-4,8,10,13-14H,5-7,9,11-12H2,1-2H3,(H,20,25);(H,6,7).
What are the key properties of N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.46 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).