4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide

C49H42Cl2F4N10O4 — CID 158814352

IUPAC4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2c(F)cccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1.Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H21ClF3N5O2.C24H21ClFN5O2/c1-14-11-31-24(33-19-8-3-2-7-18(19)26)34-22(14)16-10-20(30-12-16)23(36)32-21(13-35)15-5-4-6-17(9-15)25(27,28)29;1-14-11-28-24(31-22-17(25)8-5-9-18(22)26)30-21(14)16-10-19(27-12-16)23(33)29-20(13-32)15-6-3-2-4-7-15/h2-12,21,30,35H,13H2,1H3,(H,32,36)(H,31,33,34);2-12,20,27,32H,13H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyIVBSGLCGVUOAJI-UHFFFAOYSA-N
MW981.84 g/mol
LogP10.44
Rot. Bonds14

About 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide

4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide (PubChem CID 158814352) has the molecular formula C49H42Cl2F4N10O4 and a molecular weight of 981.84 g/mol. Its IUPAC name is 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
PubChem CID158814352
Molecular FormulaC49H42Cl2F4N10O4
Molecular Weight981.84 g/mol
Exact Mass980.27
IUPAC Name4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2c(F)cccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1.Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H21ClF3N5O2.C24H21ClFN5O2/c1-14-11-31-24(33-19-8-3-2-7-18(19)26)34-22(14)16-10-20(30-12-16)23(36)32-21(13-35)15-5-4-6-17(9-15)25(27,28)29;1-14-11-28-24(31-22-17(25)8-5-9-18(22)26)30-21(14)16-10-19(27-12-16)23(33)29-20(13-32)15-6-3-2-4-7-15/h2-12,21,30,35H,13H2,1H3,(H,32,36)(H,31,33,34);2-12,20,27,32H,13H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyIVBSGLCGVUOAJI-UHFFFAOYSA-N
XLogP10.44
TPSA205.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.84
LogP ≤ 510.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
4-{2-[(2-Chlorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-2-Hydroxy-1-Phenylethyl]-1h-Pyrrole-2-Carboxamide
CID 44481490
Pyrimidylpyrrole, 9e
CID 44481492
Pyrimidylpyrrole, 10d
CID 44481494
Pyrimidylpyrrole, 11g
CID 44481764
Pyrimidylpyrrole, 9d
CID 44481769
Pyrimidylpyrrole, 10c
CID 44482038
Pyrimidylpyrrole, 11a
CID 44482039
Pyrimidylpyrrole, 11c
CID 44482040
Pyrimidylpyrrole, 11d
CID 44482041
Pyrimidylpyrrole, 11f
CID 44482303

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide (CID 158814352) is 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide is Cc1cnc(Nc2c(F)cccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2ccccc2)c1.Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is IVBSGLCGVUOAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2.C24H21ClFN5O2/c1-14-11-31-24(33-19-8-3-2-7-18(19)26)34-22(14)16-10-20(30-12-16)23(36)32-21(13-35)15-5-4-6-17(9-15)25(27,28)29;1-14-11-28-24(31-22-17(25)8-5-9-18(22)26)30-21(14)16-10-19(27-12-16)23(33)29-20(13-32)15-6-3-2-4-7-15/h2-12,21,30,35H,13H2,1H3,(H,32,36)(H,31,33,34);2-12,20,27,32H,13H2,1H3,(H,29,33)(H,28,30,31).
What are the key properties of 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide?
4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 981.84 g/mol, XLogP of 10.44, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroanilino)-5-methylpyrimidin-4-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;4-[2-(2-chloro-6-fluoroanilino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 158814352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).