4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

C56H62ClF3N16O5 — CID 159073282

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 159073282) has the molecular formula C56H62ClF3N16O5 and a molecular weight of 1131.67 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 159073282
• Molecular Formula: C56H62ClF3N16O5
• Molecular Weight: 1131.67 g/mol
• Exact Mass: 1130.47
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC(C#N)C(=O)N1CCC(C)C(N(C)c2ncnc3[nH]ccc23)C1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C)ccn1.Cc1cc2c(N(C)C3CN(C(=O)CC#N)CCC3C)ncnc2[nH]1
• InChI: InChI=1S/C22H18ClF3N4O3.2C17H22N6O/c1-12-9-13(4-6-19(12)33-15-7-8-28-18(11-15)20(31)27-2)29-21(32)30-14-3-5-17(23)16(10-14)22(24,25)26;1-11-5-7-23(15(24)4-6-18)9-14(11)22(3)17-13-8-12(2)21-16(13)19-10-20-17;1-11-5-7-23(17(24)12(2)8-18)9-14(11)22(3)16-13-4-6-19-15(13)20-10-21-16/h3-11H,1-2H3,(H,27,31)(H2,29,30,32);8,10-11,14H,4-5,7,9H2,1-3H3,(H,19,20,21);4,6,10-12,14H,5,7,9H2,1-3H3,(H,19,20,21)
• InChIKey: JZXXSZOBIINLER-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 270.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.67
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (CID 159073282) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is CC(C#N)C(=O)N1CCC(C)C(N(C)c2ncnc3[nH]ccc23)C1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C)ccn1.Cc1cc2c(N(C)C3CN(C(=O)CC#N)CCC3C)ncnc2[nH]1.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is JZXXSZOBIINLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3.2C17H22N6O/c1-12-9-13(4-6-19(12)33-15-7-8-28-18(11-15)20(31)27-2)29-21(32)30-14-3-5-17(23)16(10-14)22(24,25)26;1-11-5-7-23(15(24)4-6-18)9-14(11)22(3)17-13-8-12(2)21-16(13)19-10-20-17;1-11-5-7-23(17(24)12(2)8-18)9-14(11)22(3)16-13-4-6-19-15(13)20-10-21-16/h3-11H,1-2H3,(H,27,31)(H2,29,30,32);8,10-11,14H,4-5,7,9H2,1-3H3,(H,19,20,21);4,6,10-12,14H,5,7,9H2,1-3H3,(H,19,20,21).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1131.67 g/mol, XLogP of 9.50, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenoxy]-N-methylpyridine-2-carboxamide;2-methyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 159073282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).