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

C22H23F3N6O4 — CID 155834046

IUPAC1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N6O2.C2HF3O2/c1-25-14-15(10-18(25)19(27)22-13-17-4-2-3-5-21-17)16-11-23-20(24-12-16)26-6-8-28-9-7-26;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9,13H2,1H3,(H,22,27);(H,6,7)
InChIKeySJKJZQFLKJAYBU-UHFFFAOYSA-N
MW492.46 g/mol
LogP2.28
Rot. Bonds5

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

1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155834046) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155834046
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N6O2.C2HF3O2/c1-25-14-15(10-18(25)19(27)22-13-17-4-2-3-5-21-17)16-11-23-20(24-12-16)26-6-8-28-9-7-26;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9,13H2,1H3,(H,22,27);(H,6,7)
InChIKeySJKJZQFLKJAYBU-UHFFFAOYSA-N
XLogP2.28
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850151
4-bromo-1-methyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 43411105
N-benzyl-N-ethyl-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97443096
6-methyl-2-morpholin-4-yl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 56731265
N-(1-hydroxybutan-2-yl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 155900630
N-(pyridin-2-ylmethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109258550
1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155849387
1-methyl-4-nitro-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 36714081
2-(4-acetylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 109254753
1-methyl-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19578739
N-butyl-N-ethyl-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97361600
1-methyl-4-[2-(2-methylpyrazol-3-yl)pyrimidin-5-yl]-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 97407343

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155834046) is 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCc1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SJKJZQFLKJAYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.C2HF3O2/c1-25-14-15(10-18(25)19(27)22-13-17-4-2-3-5-21-17)16-11-23-20(24-12-16)26-6-8-28-9-7-26;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9,13H2,1H3,(H,22,27);(H,6,7).
What are the key properties of 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).