2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
C86H102F12N12O9 — CID 163927483
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCCC(C)(C)NC(=O)C(F)(F)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)cn1C.Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)N[C@@H]3CCCC[C@H]3C)n(C)c2)ccc1F.Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC2CCC(O)CC2)ccc1F.Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)N[C@@H]2CCCC[C@H]2C)ccc1F
InChIInChI=1S/2C22H26F3N3O2.C21H24F3N3O3.C21H26F3N3O2/c1-13-6-4-5-7-18(13)27-21(30)22(24,25)19-11-15(12-28(19)3)20(29)26-16-8-9-17(23)14(2)10-16;1-13-6-4-5-7-18(13)27-21(30)22(24,25)19-16(10-11-28(19)3)20(29)26-15-8-9-17(23)14(2)12-15;1-12-11-14(5-8-17(12)22)25-19(29)16-9-10-27(2)18(16)21(23,24)20(30)26-13-3-6-15(28)7-4-13;1-7-20(4,5)26-19(29)21(23,24)17-13(3)15(11-27(17)6)18(28)25-14-8-9-16(22)12(2)10-14/h2*8-13,18H,4-7H2,1-3H3,(H,26,29)(H,27,30);5,8-11,13,15,28H,3-4,6-7H2,1-2H3,(H,25,29)(H,26,30);8-11H,7H2,1-6H3,(H,25,28)(H,26,29)/t2*13-,18-;;/m11../s1
InChIKeyRFTPMIUFNYXXDS-FPQMLURLSA-N
MW1675.81 g/mol
LogP16.69
Rot. Bonds21
About 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide (PubChem CID 163927483) has the molecular formula C86H102F12N12O9 and a molecular weight of 1675.81 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.
Molecular Properties
| Compound Name | 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide |
|---|---|
| PubChem CID | 163927483 |
| Molecular Formula | C86H102F12N12O9 |
| Molecular Weight | 1675.81 g/mol |
| Exact Mass | 1674.77 |
| IUPAC Name | 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide |
| SMILES | CCC(C)(C)NC(=O)C(F)(F)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)cn1C.Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)N[C@@H]3CCCC[C@H]3C)n(C)c2)ccc1F.Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC2CCC(O)CC2)ccc1F.Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)N[C@@H]2CCCC[C@H]2C)ccc1F |
| InChI | InChI=1S/2C22H26F3N3O2.C21H24F3N3O3.C21H26F3N3O2/c1-13-6-4-5-7-18(13)27-21(30)22(24,25)19-11-15(12-28(19)3)20(29)26-16-8-9-17(23)14(2)10-16;1-13-6-4-5-7-18(13)27-21(30)22(24,25)19-16(10-11-28(19)3)20(29)26-15-8-9-17(23)14(2)12-15;1-12-11-14(5-8-17(12)22)25-19(29)16-9-10-27(2)18(16)21(23,24)20(30)26-13-3-6-15(28)7-4-13;1-7-20(4,5)26-19(29)21(23,24)17-13(3)15(11-27(17)6)18(28)25-14-8-9-16(22)12(2)10-14/h2*8-13,18H,4-7H2,1-3H3,(H,26,29)(H,27,30);5,8-11,13,15,28H,3-4,6-7H2,1-2H3,(H,25,29)(H,26,30);8-11H,7H2,1-6H3,(H,25,28)(H,26,29)/t2*13-,18-;;/m11../s1 |
| InChIKey | RFTPMIUFNYXXDS-FPQMLURLSA-N |
| XLogP | 16.69 |
| TPSA | 272.75 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 119 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1675.81 |
| LogP ≤ 5 | 16.69 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide (CID 163927483) is 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide is CCC(C)(C)NC(=O)C(F)(F)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)cn1C.Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)N[C@@H]3CCCC[C@H]3C)n(C)c2)ccc1F.Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC2CCC(O)CC2)ccc1F.Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)N[C@@H]2CCCC[C@H]2C)ccc1F.
What is the InChIKey of 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The InChIKey is RFTPMIUFNYXXDS-FPQMLURLSA-N. The full InChI is InChI=1S/2C22H26F3N3O2.C21H24F3N3O3.C21H26F3N3O2/c1-13-6-4-5-7-18(13)27-21(30)22(24,25)19-11-15(12-28(19)3)20(29)26-16-8-9-17(23)14(2)10-16;1-13-6-4-5-7-18(13)27-21(30)22(24,25)19-16(10-11-28(19)3)20(29)26-15-8-9-17(23)14(2)12-15;1-12-11-14(5-8-17(12)22)25-19(29)16-9-10-27(2)18(16)21(23,24)20(30)26-13-3-6-15(28)7-4-13;1-7-20(4,5)26-19(29)21(23,24)17-13(3)15(11-27(17)6)18(28)25-14-8-9-16(22)12(2)10-14/h2*8-13,18H,4-7H2,1-3H3,(H,26,29)(H,27,30);5,8-11,13,15,28H,3-4,6-7H2,1-2H3,(H,25,29)(H,26,30);8-11H,7H2,1-6H3,(H,25,28)(H,26,29)/t2*13-,18-;;/m11../s1.
What are the key properties of 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 1675.81 g/mol, XLogP of 16.69, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-[(4-hydroxycyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,4-dimethylpyrrole-3-carboxamide;2-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 163927483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163927483 — identifiers, structure, computed properties (public domain)
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