6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

C202H180ClF15N28O5 — CID 157485827

About 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate

6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 157485827) has the molecular formula C202H180ClF15N28O5 and a molecular weight of 3400.28 g/mol. Its IUPAC name is 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 157485827
• Molecular Formula: C202H180ClF15N28O5
• Molecular Weight: 3400.28 g/mol
• Exact Mass: 3397.41
• IUPAC Name: 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: CC(=O)C1C2CCC(CC2)[C@@H]1Cc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)ccc1F.CC(=O)[C@@H]1CCC[C@H](Cc2nc(-c3nn(C)c4ncc(F)cc34)c(F)cc2F)C1.CC(=O)[C@@H]1CCC[C@H](Cc2nc(-c3nn(C)c4ncc(F)cc34)c(F)cc2F)C1.C[C@H]1C2CCC(CC2)C1Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)c(F)cc1F.C[C@H]1C2CCC(CC2)C1Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)c(F)cc1F.[C-]#[N+]c1cc(F)c(NC2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(F)cc12
• InChI: InChI=1S/C41H34F2N6O2.C41H36F2N4O.C39H34ClF2N5.C39H34F3N5.2C21H21F3N4O/c1-44-33-23-32(43)38(46-35-26-20-18-25(19-21-26)34(35)40(50)51-2)47-37(33)36-31-22-30(42)24-45-39(31)49(48-36)41(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29;1-26(48)38-28-19-17-27(18-20-28)33(38)24-37-35(43)21-22-36(45-37)39-34-23-32(42)25-44-40(34)47(46-39)41(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;2*1-24-25-17-19-26(20-18-25)34(24)44-37-33(42)22-32(41)36(45-37)35-31-21-30(40)23-43-38(31)47(46-35)39(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29;2*1-11(29)13-5-3-4-12(6-13)7-18-16(23)9-17(24)20(26-18)19-15-8-14(22)10-25-21(15)28(2)27-19/h3-17,22-26,34-35H,18-21H2,2H3,(H,46,47);2-16,21-23,25,27-28,33,38H,17-20,24H2,1H3;2*2-16,21-26,34H,17-20H2,1H3,(H,44,45);2*8-10,12-13H,3-7H2,1-2H3/t25?,26?,34-,35?;27?,28?,33-,38?;2*24-,25?,26?,34?;2*12-,13+/m000000/s1
• InChIKey: BWRXDPXIALNMPI-VLEYXOPRSA-N
• XLogP: 44.61
• TPSA: 379.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3400.28
LogP ≤ 5	44.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 157485827) is 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is CC(=O)C1C2CCC(CC2)[C@@H]1Cc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)ccc1F.CC(=O)[C@@H]1CCC[C@H](Cc2nc(-c3nn(C)c4ncc(F)cc34)c(F)cc2F)C1.CC(=O)[C@@H]1CCC[C@H](Cc2nc(-c3nn(C)c4ncc(F)cc34)c(F)cc2F)C1.C[C@H]1C2CCC(CC2)C1Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)cc23)c(F)cc1F.C[C@H]1C2CCC(CC2)C1Nc1nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)c(F)cc1F.[C-]#[N+]c1cc(F)c(NC2C3CCC(CC3)[C@@H]2C(=O)OC)nc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(F)cc12.

What is the InChIKey of 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is BWRXDPXIALNMPI-VLEYXOPRSA-N. The full InChI is InChI=1S/C41H34F2N6O2.C41H36F2N4O.C39H34ClF2N5.C39H34F3N5.2C21H21F3N4O/c1-44-33-23-32(43)38(46-35-26-20-18-25(19-21-26)34(35)40(50)51-2)47-37(33)36-31-22-30(42)24-45-39(31)49(48-36)41(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29;1-26(48)38-28-19-17-27(18-20-28)33(38)24-37-35(43)21-22-36(45-37)39-34-23-32(42)25-44-40(34)47(46-39)41(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31;2*1-24-25-17-19-26(20-18-25)34(24)44-37-33(42)22-32(41)36(45-37)35-31-21-30(40)23-43-38(31)47(46-35)39(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29;2*1-11(29)13-5-3-4-12(6-13)7-18-16(23)9-17(24)20(26-18)19-15-8-14(22)10-25-21(15)28(2)27-19/h3-17,22-26,34-35H,18-21H2,2H3,(H,46,47);2-16,21-23,25,27-28,33,38H,17-20,24H2,1H3;2*2-16,21-26,34H,17-20H2,1H3,(H,44,45);2*8-10,12-13H,3-7H2,1-2H3/t25?,26?,34-,35?;27?,28?,33-,38?;2*24-,25?,26?,34?;2*12-,13+/m000000/s1.

What are the key properties of 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate?

6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 3400.28 g/mol, XLogP of 44.61, 38 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-3,5-difluoro-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;bis(1-[(1R,3S)-3-[[3,5-difluoro-6-(5-fluoro-1-methylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]cyclohexyl]ethanone);3,5-difluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-N-[(3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;1-[(3S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-2-pyridinyl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone;methyl (2S)-3-[[3-fluoro-6-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 157485827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).