4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid

C23H21F2N5O3 — CID 69163733

IUPAC4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(N3CCOCC3)cc(C3(C(F)F)Nc4ccccc4N3)n2)cc1
InChIInChI=1S/C23H21F2N5O3/c24-22(25)23(28-16-3-1-2-4-17(16)29-23)18-13-19(30-9-11-33-12-10-30)27-20(26-18)14-5-7-15(8-6-14)21(31)32/h1-8,13,22,28-29H,9-12H2,(H,31,32)
InChIKeySEFWLFMGXBSFPZ-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.63
Rot. Bonds5

About 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid

4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid (PubChem CID 69163733) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid
PubChem CID69163733
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(N3CCOCC3)cc(C3(C(F)F)Nc4ccccc4N3)n2)cc1
InChIInChI=1S/C23H21F2N5O3/c24-22(25)23(28-16-3-1-2-4-17(16)29-23)18-13-19(30-9-11-33-12-10-30)27-20(26-18)14-5-7-15(8-6-14)21(31)32/h1-8,13,22,28-29H,9-12H2,(H,31,32)
InChIKeySEFWLFMGXBSFPZ-UHFFFAOYSA-N
XLogP3.63
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide
CID 69165500
4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 68865246
2-(4-aminophenyl)-6-morpholin-4-ylpyrimidine-4-carboxylic acid
CID 143633269
6-morpholin-4-yl-2-phenyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 112851592
4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-phenylpyrimidin-4-yl]morpholine
CID 5091017
2-[4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluoroethylamino)acetaldehyde
CID 87676207
4-(2-phenyl-6-pyrazol-1-ylpyrimidin-4-yl)morpholine
CID 1378888
6-morpholin-4-yl-2-pyridin-4-ylpyrimidine-4-carboxylic acid
CID 82170295
methyl 4-(6-morpholin-4-yl-2-phenylpyrimidin-4-yl)oxybenzoate
CID 23827389
[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853497
1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea
CID 143741386
4-[4-[1-(2,4-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]aniline
CID 143741509

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid (CID 69163733) is 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(N3CCOCC3)cc(C3(C(F)F)Nc4ccccc4N3)n2)cc1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid?
The InChIKey is SEFWLFMGXBSFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c24-22(25)23(28-16-3-1-2-4-17(16)29-23)18-13-19(30-9-11-33-12-10-30)27-20(26-18)14-5-7-15(8-6-14)21(31)32/h1-8,13,22,28-29H,9-12H2,(H,31,32).
What are the key properties of 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid?
4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid has a molecular weight of 453.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 69163733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).