7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

C96H78Cl2F12N18O10S — CID 158808156

About 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158808156) has the molecular formula C96H78Cl2F12N18O10S and a molecular weight of 1974.74 g/mol. Its IUPAC name is 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 158808156
• Molecular Formula: C96H78Cl2F12N18O10S
• Molecular Weight: 1974.74 g/mol
• Exact Mass: 1972.51
• IUPAC Name: 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: CCC(=O)c1cnn2c(-c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc12.CCN(CC)CCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12.CCOC(=O)c1cnn2c(-c3cccc(CC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12.CSc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc2c1NC(=O)C2
• InChI: InChI=1S/C27H27ClF3N7O2.C24H18F3N3O3.C23H17F3N4O2.C22H16ClF3N4O3S/c1-3-37(4-2)13-12-33-25(39)20-16-34-38-23(10-11-32-24(20)38)17-6-5-7-18(14-17)35-26(40)36-19-8-9-22(28)21(15-19)27(29,30)31;1-2-33-23(32)19-14-29-30-20(9-10-28-22(19)30)16-6-3-5-15(11-16)12-21(31)17-7-4-8-18(13-17)24(25,26)27;1-2-20(31)18-13-28-30-19(9-10-27-21(18)30)14-5-3-6-15(11-14)22(32)29-17-8-4-7-16(12-17)23(24,25)26;1-34-18-9-12(29-21(32)28-11-2-4-14(23)13(8-11)22(24,25)26)3-5-16(18)33-17-6-7-27-15-10-19(31)30-20(15)17/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,33,39)(H2,35,36,40);3-11,13-14H,2,12H2,1H3;3-13H,2H2,1H3,(H,29,32);2-9H,10H2,1H3,(H,30,31)(H2,28,29,32)
• InChIKey: IUINREAUBPPWCR-UHFFFAOYSA-N
• XLogP: 22.47
• TPSA: 345.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1974.74
LogP ≤ 5	22.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 158808156) is 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is CCC(=O)c1cnn2c(-c3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc12.CCN(CC)CCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12.CCOC(=O)c1cnn2c(-c3cccc(CC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12.CSc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc2c1NC(=O)C2.

What is the InChIKey of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is IUINREAUBPPWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O2.C24H18F3N3O3.C23H17F3N4O2.C22H16ClF3N4O3S/c1-3-37(4-2)13-12-33-25(39)20-16-34-38-23(10-11-32-24(20)38)17-6-5-7-18(14-17)35-26(40)36-19-8-9-22(28)21(15-19)27(29,30)31;1-2-33-23(32)19-14-29-30-20(9-10-28-22(19)30)16-6-3-5-15(11-16)12-21(31)17-7-4-8-18(13-17)24(25,26)27;1-2-20(31)18-13-28-30-19(9-10-27-21(18)30)14-5-3-6-15(11-14)22(32)29-17-8-4-7-16(12-17)23(24,25)26;1-34-18-9-12(29-21(32)28-11-2-4-14(23)13(8-11)22(24,25)26)3-5-16(18)33-17-6-7-27-15-10-19(31)30-20(15)17/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,33,39)(H2,35,36,40);3-11,13-14H,2,12H2,1H3;3-13H,2H2,1H3,(H,29,32);2-9H,10H2,1H3,(H,30,31)(H2,28,29,32).

What are the key properties of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?

7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1974.74 g/mol, XLogP of 22.47, 25 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methylsulfanyl-4-[(2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-7-yl)oxy]phenyl]urea;ethyl 7-[3-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;3-(3-propanoylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158808156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).