5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline
C106H125Cl3F6N16O18S4 — CID 158550937
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline
SMILESCC1=Nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3(F)F)nc2C1.CS(=O)(=O)c1cc([C@H]2CCCCO2)ccc1N.Cc1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3(F)F)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1(F)F
InChIInChI=1S/C29H34F2N4O5S.C25H27F2N3O4S.C24H29ClN4O4S.C12H13Cl2N3O.C12H17NO3S.C4H5F2NO/c1-17-32-27-22(34-21-10-9-18(13-25(21)41(2,37)38)24-7-3-5-11-39-24)14-19(15-23(36)20-16-29(20,30)31)33-28(27)35(17)26-8-4-6-12-40-26;1-14-9-19-24(28-14)20(11-16(29-19)12-21(31)17-13-25(17,26)27)30-18-7-6-15(10-23(18)35(2,32)33)22-5-3-4-8-34-22;1-15-26-23-18(14-21(25)28-24(23)29(15)22-8-4-6-12-33-22)27-17-10-9-16(13-20(17)34(2,30)31)19-7-3-5-11-32-19;1-7-15-11-8(13)6-9(14)16-12(11)17(7)10-4-2-3-5-18-10;1-17(14,15)12-8-9(5-6-10(12)13)11-4-2-3-7-16-11;5-4(6)1-2(4)3(7)8/h9-10,13-14,20,24,26H,3-8,11-12,15-16H2,1-2H3,(H,33,34);6-7,10-11,17,22H,3-5,8-9,12-13H2,1-2H3,(H,29,30);9-10,13-14,19,22H,3-8,11-12H2,1-2H3,(H,27,28);6,10H,2-5H2,1H3;5-6,8,11H,2-4,7,13H2,1H3;2H,1H2,(H2,7,8)/t20?,24-,26?;17?,22-;19-,22?;;11-;/m111.1./s1
InChIKeyHPRZWEZCZYSBID-YKBPKWMCSA-N
MW2259.87 g/mol
LogP21.75
Rot. Bonds24
About 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline
5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline (PubChem CID 158550937) has the molecular formula C106H125Cl3F6N16O18S4 and a molecular weight of 2259.87 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline.
Molecular Properties
| Compound Name | 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline |
|---|---|
| PubChem CID | 158550937 |
| Molecular Formula | C106H125Cl3F6N16O18S4 |
| Molecular Weight | 2259.87 g/mol |
| Exact Mass | 2256.72 |
| IUPAC Name | 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline |
| SMILES | CC1=Nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3(F)F)nc2C1.CS(=O)(=O)c1cc([C@H]2CCCCO2)ccc1N.Cc1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3(F)F)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1(F)F |
| InChI | InChI=1S/C29H34F2N4O5S.C25H27F2N3O4S.C24H29ClN4O4S.C12H13Cl2N3O.C12H17NO3S.C4H5F2NO/c1-17-32-27-22(34-21-10-9-18(13-25(21)41(2,37)38)24-7-3-5-11-39-24)14-19(15-23(36)20-16-29(20,30)31)33-28(27)35(17)26-8-4-6-12-40-26;1-14-9-19-24(28-14)20(11-16(29-19)12-21(31)17-13-25(17,26)27)30-18-7-6-15(10-23(18)35(2,32)33)22-5-3-4-8-34-22;1-15-26-23-18(14-21(25)28-24(23)29(15)22-8-4-6-12-33-22)27-17-10-9-16(13-20(17)34(2,30)31)19-7-3-5-11-32-19;1-7-15-11-8(13)6-9(14)16-12(11)17(7)10-4-2-3-5-18-10;1-17(14,15)12-8-9(5-6-10(12)13)11-4-2-3-7-16-11;5-4(6)1-2(4)3(7)8/h9-10,13-14,20,24,26H,3-8,11-12,15-16H2,1-2H3,(H,33,34);6-7,10-11,17,22H,3-5,8-9,12-13H2,1-2H3,(H,29,30);9-10,13-14,19,22H,3-8,11-12H2,1-2H3,(H,27,28);6,10H,2-5H2,1H3;5-6,8,11H,2-4,7,13H2,1H3;2H,1H2,(H2,7,8)/t20?,24-,26?;17?,22-;19-,22?;;11-;/m111.1./s1 |
| InChIKey | HPRZWEZCZYSBID-YKBPKWMCSA-N |
| XLogP | 21.75 |
| TPSA | 457.89 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 153 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2259.87 |
| LogP ≤ 5 | 21.75 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline?
The IUPAC name of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline (CID 158550937) is 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline?
The canonical SMILES for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline is CC1=Nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3(F)F)nc2C1.CS(=O)(=O)c1cc([C@H]2CCCCO2)ccc1N.Cc1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3(F)F)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCCCO4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1(F)F.
What is the InChIKey of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline?
The InChIKey is HPRZWEZCZYSBID-YKBPKWMCSA-N. The full InChI is InChI=1S/C29H34F2N4O5S.C25H27F2N3O4S.C24H29ClN4O4S.C12H13Cl2N3O.C12H17NO3S.C4H5F2NO/c1-17-32-27-22(34-21-10-9-18(13-25(21)41(2,37)38)24-7-3-5-11-39-24)14-19(15-23(36)20-16-29(20,30)31)33-28(27)35(17)26-8-4-6-12-40-26;1-14-9-19-24(28-14)20(11-16(29-19)12-21(31)17-13-25(17,26)27)30-18-7-6-15(10-23(18)35(2,32)33)22-5-3-4-8-34-22;1-15-26-23-18(14-21(25)28-24(23)29(15)22-8-4-6-12-33-22)27-17-10-9-16(13-20(17)34(2,30)31)19-7-3-5-11-32-19;1-7-15-11-8(13)6-9(14)16-12(11)17(7)10-4-2-3-5-18-10;1-17(14,15)12-8-9(5-6-10(12)13)11-4-2-3-7-16-11;5-4(6)1-2(4)3(7)8/h9-10,13-14,20,24,26H,3-8,11-12,15-16H2,1-2H3,(H,33,34);6-7,10-11,17,22H,3-5,8-9,12-13H2,1-2H3,(H,29,30);9-10,13-14,19,22H,3-8,11-12H2,1-2H3,(H,27,28);6,10H,2-5H2,1H3;5-6,8,11H,2-4,7,13H2,1H3;2H,1H2,(H2,7,8)/t20?,24-,26?;17?,22-;19-,22?;;11-;/m111.1./s1.
What are the key properties of 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline?
5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline has a molecular weight of 2259.87 g/mol, XLogP of 21.75, 24 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;2,2-difluorocyclopropane-1-carboxamide;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-(2,2-difluorocyclopropyl)-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;2-methylsulfonyl-4-[(2R)-oxan-2-yl]aniline is sourced from PubChem (CID 158550937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158550937 — identifiers, structure, computed properties (public domain)
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