6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine

C131H118Cl4F7N29O — CID 159331172

About 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine

6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine (PubChem CID 159331172) has the molecular formula C131H118Cl4F7N29O and a molecular weight of 2389.38 g/mol. Its IUPAC name is 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine
• PubChem CID: 159331172
• Molecular Formula: C131H118Cl4F7N29O
• Molecular Weight: 2389.38 g/mol
• Exact Mass: 2385.87
• IUPAC Name: 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine
• SMILES: [C-]#[N+]c1c(-c2[nH]nc3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1C1CC1.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1-c1ccccc1.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1-c1ccco1.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1-c1ccccc1.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccccc1
• InChI: InChI=1S/3C27H24ClFN6.C25H22ClFN6O.C25H24F3N5/c3*1-14-15-8-10-17(11-9-15)22(14)32-27-21(29)20(16-6-4-3-5-7-16)24(30-2)25(33-27)23-19-12-18(28)13-31-26(19)35-34-23;1-12-13-5-7-14(8-6-13)20(12)30-25-19(27)18(17-4-3-9-34-17)22(28-2)23(31-25)21-16-10-15(26)11-29-24(16)33-32-21;1-11-12-3-7-14(8-4-12)20(11)30-25-19(28)18(13-5-6-13)23(29-2)24(31-25)22-16-9-15(26)10-17(27)21(16)32-33-22/h3*3-7,12-15,17,22H,8-11H2,1H3,(H,32,33)(H,31,34,35);3-4,9-14,20H,5-8H2,1H3,(H,30,31)(H,29,32,33);9-14,20H,3-8H2,1H3,(H,30,31)(H,32,33)/t2*14-,15?,17?,22+;;;/m10.../s1
• InChIKey: LEZJJCPKAXAWNE-JOQSZACRSA-N
• XLogP: 35.37
• TPSA: 354.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.38
LogP ≤ 5	35.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine?

The IUPAC name of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine (CID 159331172) is 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine.

What is the SMILES notation for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine?

The canonical SMILES for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine is [C-]#[N+]c1c(-c2[nH]nc3c(F)cc(F)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1C1CC1.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1-c1ccccc1.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(NC2C3CCC(CC3)C2C)c(F)c1-c1ccco1.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1-c1ccccc1.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccccc1.

What is the InChIKey of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine?

The InChIKey is LEZJJCPKAXAWNE-JOQSZACRSA-N. The full InChI is InChI=1S/3C27H24ClFN6.C25H22ClFN6O.C25H24F3N5/c3*1-14-15-8-10-17(11-9-15)22(14)32-27-21(29)20(16-6-4-3-5-7-16)24(30-2)25(33-27)23-19-12-18(28)13-31-26(19)35-34-23;1-12-13-5-7-14(8-6-13)20(12)30-25-19(27)18(17-4-3-9-34-17)22(28-2)23(31-25)21-16-10-15(26)11-29-24(16)33-32-21;1-11-12-3-7-14(8-4-12)20(11)30-25-19(28)18(13-5-6-13)23(29-2)24(31-25)22-16-9-15(26)10-17(27)21(16)32-33-22/h3*3-7,12-15,17,22H,8-11H2,1H3,(H,32,33)(H,31,34,35);3-4,9-14,20H,5-8H2,1H3,(H,30,31)(H,29,32,33);9-14,20H,3-8H2,1H3,(H,30,31)(H,32,33)/t2*14-,15?,17?,22+;;;/m10.../s1.

What are the key properties of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine?

6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine has a molecular weight of 2389.38 g/mol, XLogP of 35.37, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-4-(furan-2-yl)-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-phenylpyridin-2-amine;6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-4-phenylpyridin-2-amine;4-cyclopropyl-6-(5,7-difluoro-2H-indazol-3-yl)-3-fluoro-5-isocyano-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyridin-2-amine is sourced from PubChem (CID 159331172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).