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

C118H115Cl2F5N30O2 — CID 159884810

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

6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine (PubChem CID 159884810) has the molecular formula C118H115Cl2F5N30O2 and a molecular weight of 2151.32 g/mol. Its IUPAC name is 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine
• PubChem CID: 159884810
• Molecular Formula: C118H115Cl2F5N30O2
• Molecular Weight: 2151.32 g/mol
• Exact Mass: 2148.91
• IUPAC Name: 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine
• SMILES: [C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1C.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1C.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1-c1ccco1.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1C1CC1.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccco1
• InChI: InChI=1S/2C25H23FN6O.C24H25FN6.2C22H22ClFN6/c2*1-13-14-5-7-15(8-6-14)21(13)31-25-20(26)19(18-4-3-9-33-18)23(27-2)22(32-25)16-11-29-24-17(16)10-28-12-30-24;1-12-13-3-7-15(8-4-13)20(12)30-24-19(25)18(14-5-6-14)22(26-2)21(31-24)16-10-28-23-17(16)9-27-11-29-23;2*1-10-12-4-6-13(7-5-12)17(10)27-22-16(24)11(2)18(25-3)20(28-22)19-15-8-14(23)9-26-21(15)30-29-19/h2*3-4,9-15,21H,5-8H2,1H3,(H,31,32)(H,28,29,30);9-15,20H,3-8H2,1H3,(H,30,31)(H,27,28,29);2*8-10,12-13,17H,4-7H2,1-2H3,(H,27,28)(H,26,29,30)/t2*13-,14?,15?,21+;12-,13?,15?,20+;2*10-,12?,13?,17+/m10110/s1
• InChIKey: NTZMMFUIYCENCH-ACAOFSRHSA-N
• XLogP: 30.05
• TPSA: 380.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2151.32
LogP ≤ 5	30.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine?

The IUPAC name of 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine (CID 159884810) is 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine.

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

The canonical SMILES for 6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine is [C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1C.[C-]#[N+]c1c(-c2[nH]nc3ncc(Cl)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1C.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1-c1ccco1.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1C1CC1.[C-]#[N+]c1c(-c2c[nH]c3ncncc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccco1.

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

The InChIKey is NTZMMFUIYCENCH-ACAOFSRHSA-N. The full InChI is InChI=1S/2C25H23FN6O.C24H25FN6.2C22H22ClFN6/c2*1-13-14-5-7-15(8-6-14)21(13)31-25-20(26)19(18-4-3-9-33-18)23(27-2)22(32-25)16-11-29-24-17(16)10-28-12-30-24;1-12-13-3-7-15(8-4-13)20(12)30-24-19(25)18(14-5-6-14)22(26-2)21(31-24)16-10-28-23-17(16)9-27-11-29-23;2*1-10-12-4-6-13(7-5-12)17(10)27-22-16(24)11(2)18(25-3)20(28-22)19-15-8-14(23)9-26-21(15)30-29-19/h2*3-4,9-15,21H,5-8H2,1H3,(H,31,32)(H,28,29,30);9-15,20H,3-8H2,1H3,(H,30,31)(H,27,28,29);2*8-10,12-13,17H,4-7H2,1-2H3,(H,27,28)(H,26,29,30)/t2*13-,14?,15?,21+;12-,13?,15?,20+;2*10-,12?,13?,17+/m10110/s1.

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

6-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-fluoro-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine has a molecular weight of 2151.32 g/mol, XLogP of 30.05, 18 rotatable bonds, 10 hydrogen bond donors, and 22 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-5-isocyano-4-methyl-N-[(2R,3R)-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-4-methyl-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyridin-2-amine;4-cyclopropyl-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine;3-fluoro-4-(furan-2-yl)-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine is sourced from PubChem (CID 159884810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).