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

C19H21F3N6O4 — CID 118745019

IUPACN-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCCC#N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/c1-22-12-13(9-15(22)16(24)19-4-2-3-18)14-10-20-17(21-11-14)23-5-7-25-8-6-23;3-2(4,5)1(6)7/h9-12H,2,4-8H2,1H3,(H,19,24);(H,6,7)
InChIKeyAYMUTVRXLOVSPC-UHFFFAOYSA-N
MW454.41 g/mol
LogP1.60
Rot. Bonds5

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

N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118745019) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118745019
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC NameN-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCCC#N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/c1-22-12-13(9-15(22)16(24)19-4-2-3-18)14-10-20-17(21-11-14)23-5-7-25-8-6-23;3-2(4,5)1(6)7/h9-12H,2,4-8H2,1H3,(H,19,24);(H,6,7)
InChIKeyAYMUTVRXLOVSPC-UHFFFAOYSA-N
XLogP1.60
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.60
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-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118745019) is N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCCC#N.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AYMUTVRXLOVSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c1-22-12-13(9-15(22)16(24)19-4-2-3-18)14-10-20-17(21-11-14)23-5-7-25-8-6-23;3-2(4,5)1(6)7/h9-12H,2,4-8H2,1H3,(H,19,24);(H,6,7).
What are the key properties of N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).