6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)

C101H101ClF14N38O2S — CID 162126242

IUPAC6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)
SMILESCC1CN(c2ccnc(-c3cnc4cc(F)c(Cl)cn34)n2)C(C)C(c2cnc[nH]2)N1.CC1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(c2cn[nH]c2)N1.CC1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(c2cn[nH]c2)N1.C[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)[C@H](C)[C@H](c2cn[nH]c2)N1.C[C@H]1CN(c2nccc(-c3cnc4ccc(C(F)F)cn34)n2)C[C@@H](CNS(C)(=O)=O)C1(F)F
InChIInChI=1S/C21H21F3N8.C20H20ClFN8.C20H22F4N6O2S.2C20H19F3N8/c1-12-10-31(13(2)19(29-12)14-7-27-28-8-14)18-5-6-25-20(30-18)16-9-26-17-4-3-15(11-32(16)17)21(22,23)24;1-11-8-29(12(2)19(27-11)15-6-23-10-26-15)17-3-4-24-20(28-17)16-7-25-18-5-14(22)13(21)9-30(16)18;1-12-9-29(11-14(20(12,23)24)7-27-33(2,31)32)19-25-6-5-15(28-19)16-8-26-17-4-3-13(18(21)22)10-30(16)17;2*1-12-9-30(11-15(28-12)13-6-26-27-7-13)18-4-5-24-19(29-18)16-8-25-17-3-2-14(10-31(16)17)20(21,22)23/h3-9,11-13,19,29H,10H2,1-2H3,(H,27,28);3-7,9-12,19,27H,8H2,1-2H3,(H,23,26);3-6,8,10,12,14,18,27H,7,9,11H2,1-2H3;2*2-8,10,12,15,28H,9,11H2,1H3,(H,26,27)/t12-,13-,19-;;12-,14+;;/m1.0../s1
InChIKeyZIBIQOYCCXYGHY-LLLSJKCASA-N
MW2212.67 g/mol
LogP15.83
Rot. Bonds18

About 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)

6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine) (PubChem CID 162126242) has the molecular formula C101H101ClF14N38O2S and a molecular weight of 2212.67 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine).

Molecular Properties

Compound Name6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)
PubChem CID162126242
Molecular FormulaC101H101ClF14N38O2S
Molecular Weight2212.67 g/mol
Exact Mass2210.82
IUPAC Name6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)
SMILESCC1CN(c2ccnc(-c3cnc4cc(F)c(Cl)cn34)n2)C(C)C(c2cnc[nH]2)N1.CC1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(c2cn[nH]c2)N1.CC1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(c2cn[nH]c2)N1.C[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)[C@H](C)[C@H](c2cn[nH]c2)N1.C[C@H]1CN(c2nccc(-c3cnc4ccc(C(F)F)cn34)n2)C[C@@H](CNS(C)(=O)=O)C1(F)F
InChIInChI=1S/C21H21F3N8.C20H20ClFN8.C20H22F4N6O2S.2C20H19F3N8/c1-12-10-31(13(2)19(29-12)14-7-27-28-8-14)18-5-6-25-20(30-18)16-9-26-17-4-3-15(11-32(16)17)21(22,23)24;1-11-8-29(12(2)19(27-11)15-6-23-10-26-15)17-3-4-24-20(28-17)16-7-25-18-5-14(22)13(21)9-30(16)18;1-12-9-29(11-14(20(12,23)24)7-27-33(2,31)32)19-25-6-5-15(28-19)16-8-26-17-4-3-13(18(21)22)10-30(16)17;2*1-12-9-30(11-15(28-12)13-6-26-27-7-13)18-4-5-24-19(29-18)16-8-25-17-3-2-14(10-31(16)17)20(21,22)23/h3-9,11-13,19,29H,10H2,1-2H3,(H,27,28);3-7,9-12,19,27H,8H2,1-2H3,(H,23,26);3-6,8,10,12,14,18,27H,7,9,11H2,1-2H3;2*2-8,10,12,15,28H,9,11H2,1H3,(H,26,27)/t12-,13-,19-;;12-,14+;;/m1.0../s1
InChIKeyZIBIQOYCCXYGHY-LLLSJKCASA-N
XLogP15.83
TPSA440.61 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002212.67
LogP ≤ 515.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Analyze 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)?
The IUPAC name of 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine) (CID 162126242) is 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine).
What is the SMILES notation for 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)?
The canonical SMILES for 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine) is CC1CN(c2ccnc(-c3cnc4cc(F)c(Cl)cn34)n2)C(C)C(c2cnc[nH]2)N1.CC1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(c2cn[nH]c2)N1.CC1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(c2cn[nH]c2)N1.C[C@@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)[C@H](C)[C@H](c2cn[nH]c2)N1.C[C@H]1CN(c2nccc(-c3cnc4ccc(C(F)F)cn34)n2)C[C@@H](CNS(C)(=O)=O)C1(F)F.
What is the InChIKey of 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)?
The InChIKey is ZIBIQOYCCXYGHY-LLLSJKCASA-N. The full InChI is InChI=1S/C21H21F3N8.C20H20ClFN8.C20H22F4N6O2S.2C20H19F3N8/c1-12-10-31(13(2)19(29-12)14-7-27-28-8-14)18-5-6-25-20(30-18)16-9-26-17-4-3-15(11-32(16)17)21(22,23)24;1-11-8-29(12(2)19(27-11)15-6-23-10-26-15)17-3-4-24-20(28-17)16-7-25-18-5-14(22)13(21)9-30(16)18;1-12-9-29(11-14(20(12,23)24)7-27-33(2,31)32)19-25-6-5-15(28-19)16-8-26-17-4-3-13(18(21)22)10-30(16)17;2*1-12-9-30(11-15(28-12)13-6-26-27-7-13)18-4-5-24-19(29-18)16-8-25-17-3-2-14(10-31(16)17)20(21,22)23/h3-9,11-13,19,29H,10H2,1-2H3,(H,27,28);3-7,9-12,19,27H,8H2,1-2H3,(H,23,26);3-6,8,10,12,14,18,27H,7,9,11H2,1-2H3;2*2-8,10,12,15,28H,9,11H2,1H3,(H,26,27)/t12-,13-,19-;;12-,14+;;/m1.0../s1.
What are the key properties of 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine)?
6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine) has a molecular weight of 2212.67 g/mol, XLogP of 15.83, 18 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3-[4-[3-(1H-imidazol-5-yl)-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine;N-[[(3S,5S)-1-[4-[6-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]methanesulfonamide;3-[4-[(2R,3S,5R)-2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;bis(3-[4-[3-methyl-5-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine) is sourced from PubChem (CID 162126242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).