5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane

C89H111Cl3F10N12O18S5 — CID 158745220

IUPAC5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane
SMILESC.CS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@@H]2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@H]2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@H]2CCC(F)(F)CO2)ccc1N.Cc1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1
InChIInChI=1S/C24H27ClF2N4O4S.C12H13Cl2N3O.4C12H15F2NO3S.C4H7NO.CH4/c1-14-28-22-17(12-20(25)30-23(22)31(14)21-5-3-4-10-34-21)29-16-7-6-15(11-19(16)36(2,32)33)18-8-9-24(26,27)13-35-18;1-7-15-11-8(13)6-9(14)16-12(11)17(7)10-4-2-3-5-18-10;4*1-19(16,17)11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-18-10;5-4(6)3-1-2-3;/h6-7,11-12,18,21H,3-5,8-10,13H2,1-2H3,(H,29,30);6,10H,2-5H2,1H3;4*2-3,6,10H,4-5,7,15H2,1H3;3H,1-2H2,(H2,5,6);1H4/t18-,21?;;3*10-;;;/m1.110.../s1
InChIKeyIMULTMCHCZVCMK-MEFOJQJCSA-N
MW2093.61 g/mol
LogP18.63
Rot. Bonds15

About 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane

5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane (PubChem CID 158745220) has the molecular formula C89H111Cl3F10N12O18S5 and a molecular weight of 2093.61 g/mol. Its IUPAC name is 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane.

Molecular Properties

Compound Name5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane
PubChem CID158745220
Molecular FormulaC89H111Cl3F10N12O18S5
Molecular Weight2093.61 g/mol
Exact Mass2090.56
IUPAC Name5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane
SMILESC.CS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@@H]2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@H]2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@H]2CCC(F)(F)CO2)ccc1N.Cc1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1
InChIInChI=1S/C24H27ClF2N4O4S.C12H13Cl2N3O.4C12H15F2NO3S.C4H7NO.CH4/c1-14-28-22-17(12-20(25)30-23(22)31(14)21-5-3-4-10-34-21)29-16-7-6-15(11-19(16)36(2,32)33)18-8-9-24(26,27)13-35-18;1-7-15-11-8(13)6-9(14)16-12(11)17(7)10-4-2-3-5-18-10;4*1-19(16,17)11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-18-10;5-4(6)3-1-2-3;/h6-7,11-12,18,21H,3-5,8-10,13H2,1-2H3,(H,29,30);6,10H,2-5H2,1H3;4*2-3,6,10H,4-5,7,15H2,1H3;3H,1-2H2,(H2,5,6);1H4/t18-,21?;;3*10-;;;/m1.110.../s1
InChIKeyIMULTMCHCZVCMK-MEFOJQJCSA-N
XLogP18.63
TPSA455.93 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds15
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002093.61
LogP ≤ 518.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane?
The IUPAC name of 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane (CID 158745220) is 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane.
What is the SMILES notation for 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane?
The canonical SMILES for 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane is C.CS(=O)(=O)c1cc(C2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@@H]2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@H]2CCC(F)(F)CO2)ccc1N.CS(=O)(=O)c1cc([C@H]2CCC(F)(F)CO2)ccc1N.Cc1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.Cc1nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1.
What is the InChIKey of 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane?
The InChIKey is IMULTMCHCZVCMK-MEFOJQJCSA-N. The full InChI is InChI=1S/C24H27ClF2N4O4S.C12H13Cl2N3O.4C12H15F2NO3S.C4H7NO.CH4/c1-14-28-22-17(12-20(25)30-23(22)31(14)21-5-3-4-10-34-21)29-16-7-6-15(11-19(16)36(2,32)33)18-8-9-24(26,27)13-35-18;1-7-15-11-8(13)6-9(14)16-12(11)17(7)10-4-2-3-5-18-10;4*1-19(16,17)11-6-8(2-3-9(11)15)10-4-5-12(13,14)7-18-10;5-4(6)3-1-2-3;/h6-7,11-12,18,21H,3-5,8-10,13H2,1-2H3,(H,29,30);6,10H,2-5H2,1H3;4*2-3,6,10H,4-5,7,15H2,1H3;3H,1-2H2,(H2,5,6);1H4/t18-,21?;;3*10-;;;/m1.110.../s1.
What are the key properties of 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane?
5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane has a molecular weight of 2093.61 g/mol, XLogP of 18.63, 15 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;5,7-dichloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine;4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline;bis(4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylaniline);4-(5,5-difluorooxan-2-yl)-2-methylsulfonylaniline;methane is sourced from PubChem (CID 158745220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).