C145H171ClF2N22O14 — CID 161263363
1-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylmorpholin-4-yl)ethoxy]naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;2-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide (PubChem CID 161263363) has the molecular formula C145H171ClF2N22O14 and a molecular weight of 2519.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylmorpholin-4-yl)ethoxy]naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;2-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide.
| Compound Name | 1-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylmorpholin-4-yl)ethoxy]naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;2-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide |
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| PubChem CID | 161263363 |
| Molecular Formula | C145H171ClF2N22O14 |
| Molecular Weight | 2519.55 g/mol |
| Exact Mass | 2517.30 |
| IUPAC Name | 1-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylmorpholin-4-yl)ethoxy]naphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;2-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide |
| SMILES | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOC(C)C3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c(C)c1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1C.Cc1ccc(Nc2c(C(=O)NOCC3CC3)ccc(F)c2F)c(Cl)c1 |
| InChI | InChI=1S/3C32H39N5O3.C31H37N5O3.C18H17ClF2N2O2/c1-22-10-12-27(23(2)20-22)37-30(21-29(35-37)32(3,4)5)34-31(38)33-26-11-13-28(25-9-7-6-8-24(25)26)40-19-16-36-14-17-39-18-15-36;1-22-10-12-24(13-11-22)37-30(20-29(35-37)32(3,4)5)34-31(38)33-27-14-15-28(26-9-7-6-8-25(26)27)40-19-17-36-16-18-39-23(2)21-36;1-22-10-11-24(20-23(22)2)37-30(21-29(35-37)32(3,4)5)34-31(38)33-27-12-13-28(26-9-7-6-8-25(26)27)40-19-16-36-14-17-39-18-15-36;1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35;1-10-2-7-15(13(19)8-10)22-17-12(5-6-14(20)16(17)21)18(24)23-25-9-11-3-4-11/h6-13,20-21H,14-19H2,1-5H3,(H2,33,34,38);6-15,20,23H,16-19,21H2,1-5H3,(H2,33,34,38);6-13,20-21H,14-19H2,1-5H3,(H2,33,34,38);5-14,21H,15-20H2,1-4H3,(H2,32,33,37);2,5-8,11,22H,3-4,9H2,1H3,(H,23,24) |
| InChIKey | VCVWRBXFJKKXBC-UHFFFAOYSA-N |
| XLogP | 29.69 |
| TPSA | 372.96 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 184 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2519.55 |
| LogP ≤ 5 | 29.69 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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