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

C23H22F5N5O4 — CID 155850151

IUPACN-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCc1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F2N5O2.C2HF3O2/c1-27-13-15(16-11-25-21(26-12-16)28-4-6-30-7-5-28)8-19(27)20(29)24-10-14-2-3-17(22)9-18(14)23;3-2(4,5)1(6)7/h2-3,8-9,11-13H,4-7,10H2,1H3,(H,24,29);(H,6,7)
InChIKeyVJGLAFQEHDUGBX-UHFFFAOYSA-N
MW527.45 g/mol
LogP3.16
Rot. Bonds5

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

N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850151) has the molecular formula C23H22F5N5O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850151
Molecular FormulaC23H22F5N5O4
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCc1ccc(F)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F2N5O2.C2HF3O2/c1-27-13-15(16-11-25-21(26-12-16)28-4-6-30-7-5-28)8-19(27)20(29)24-10-14-2-3-17(22)9-18(14)23;3-2(4,5)1(6)7/h2-3,8-9,11-13H,4-7,10H2,1H3,(H,24,29);(H,6,7)
InChIKeyVJGLAFQEHDUGBX-UHFFFAOYSA-N
XLogP3.16
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155834046
4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 97361620
N-(1-hydroxybutan-2-yl)-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 155900630
1-(cyclopropylmethyl)-N-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155849387
N-benzyl-N-ethyl-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97443096
1-(cyclopropylmethyl)-N-[(2-methoxyphenyl)methyl]-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833214
1-methyl-N-(2-phenylethyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97407332
N-butyl-N-ethyl-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97361600
4-(2-anilinopyrimidin-5-yl)-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 97443109
2-(2,4-difluorophenyl)-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]acetamide
CID 122255103
4-amino-N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62223612
2-(2,4-difluorophenyl)-N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]acetamide
CID 122254848

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155850151) is N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCc1ccc(F)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VJGLAFQEHDUGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2.C2HF3O2/c1-27-13-15(16-11-25-21(26-12-16)28-4-6-30-7-5-28)8-19(27)20(29)24-10-14-2-3-17(22)9-18(14)23;3-2(4,5)1(6)7/h2-3,8-9,11-13H,4-7,10H2,1H3,(H,24,29);(H,6,7).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-methyl-4-(2-morpholin-4-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).