N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H26F3N5O5 — CID 118745020

IUPACN-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNC(=O)c1cc(-c2cnc(N3CCOCC3)nc2)cn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O3.C2HF3O2/c1-22-13-14(10-16(22)17(24)19-4-3-7-25-2)15-11-20-18(21-12-15)23-5-8-26-9-6-23;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3,(H,19,24);(H,6,7)
InChIKeyXQFVLARMRJJXHH-UHFFFAOYSA-N
MW473.45 g/mol
LogP1.72
Rot. Bonds7

About N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118745020) has the molecular formula C20H26F3N5O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118745020
Molecular FormulaC20H26F3N5O5
Molecular Weight473.45 g/mol
Exact Mass473.19
IUPAC NameN-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCCNC(=O)c1cc(-c2cnc(N3CCOCC3)nc2)cn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O3.C2HF3O2/c1-22-13-14(10-16(22)17(24)19-4-3-7-25-2)15-11-20-18(21-12-15)23-5-8-26-9-6-23;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3,(H,19,24);(H,6,7)
InChIKeyXQFVLARMRJJXHH-UHFFFAOYSA-N
XLogP1.72
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118745020) is N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COCCCNC(=O)c1cc(-c2cnc(N3CCOCC3)nc2)cn1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQFVLARMRJJXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3.C2HF3O2/c1-22-13-14(10-16(22)17(24)19-4-3-7-25-2)15-11-20-18(21-12-15)23-5-8-26-9-6-23;3-2(4,5)1(6)7/h10-13H,3-9H2,1-2H3,(H,19,24);(H,6,7).
What are the key properties of N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.45 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).