1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C132H155F2N33O13 — CID 159515055

About 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 159515055) has the molecular formula C132H155F2N33O13 and a molecular weight of 2449.91 g/mol. Its IUPAC name is 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 159515055
• Molecular Formula: C132H155F2N33O13
• Molecular Weight: 2449.91 g/mol
• Exact Mass: 2448.25
• IUPAC Name: 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C(=O)OC)CC5)CC4)cc3)nc2n1-c1cccc(C(=O)N(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C(=O)OC)CC5)CC4)cc3)nc2n1-c1cccc(C2(O)COC2)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)cc2n1-c1cccc(N2CC(F)(F)C2)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(OC)COC2)n1
• InChI: InChI=1S/C33H38F2N8O.C33H39N9O4.C33H38N8O5.C33H40N8O3/c1-3-15-42-31(44)26-21-36-28(20-27(26)43(42)30-6-4-5-29(38-30)41-22-33(34,35)23-41)37-24-7-9-25(10-8-24)40-18-13-32(14-19-40)11-16-39(2)17-12-32;1-5-17-41-29(43)25-22-34-31(37-28(25)42(41)27-8-6-7-26(36-27)30(44)38(2)3)35-23-9-11-24(12-10-23)39-18-13-33(14-19-39)15-20-40(21-16-33)32(45)46-4;1-3-15-40-29(42)25-20-34-30(37-28(25)41(40)27-6-4-5-26(36-27)33(44)21-46-22-33)35-23-7-9-24(10-8-23)38-16-11-32(12-17-38)13-18-39(19-14-32)31(43)45-2;1-4-16-40-30(42)26-21-34-31(37-29(26)41(40)28-7-5-6-27(36-28)33(43-3)22-44-23-33)35-24-8-10-25(11-9-24)39-19-14-32(15-20-39)12-17-38(2)18-13-32/h3-10,20-21H,1,11-19,22-23H2,2H3,(H,36,37);5-12,22H,1,13-21H2,2-4H3,(H,34,35,37);3-10,20,44H,1,11-19,21-22H2,2H3,(H,34,35,37);4-11,21H,1,12-20,22-23H2,2-3H3,(H,34,35,37)
• InChIKey: MBBUNDIRTJKOSA-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 447.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 29
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2449.91
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 159515055) is 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C(=O)OC)CC5)CC4)cc3)nc2n1-c1cccc(C(=O)N(C)C)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C(=O)OC)CC5)CC4)cc3)nc2n1-c1cccc(C2(O)COC2)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)cc2n1-c1cccc(N2CC(F)(F)C2)n1.C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(OC)COC2)n1.

What is the InChIKey of 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is MBBUNDIRTJKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O.C33H39N9O4.C33H38N8O5.C33H40N8O3/c1-3-15-42-31(44)26-21-36-28(20-27(26)43(42)30-6-4-5-29(38-30)41-22-33(34,35)23-41)37-24-7-9-25(10-8-24)40-18-13-32(14-19-40)11-16-39(2)17-12-32;1-5-17-41-29(43)25-22-34-31(37-28(25)42(41)27-8-6-7-26(36-27)30(44)38(2)3)35-23-9-11-24(12-10-23)39-18-13-33(14-19-39)15-20-40(21-16-33)32(45)46-4;1-3-15-40-29(42)25-20-34-30(37-28(25)41(40)27-6-4-5-26(36-27)33(44)21-46-22-33)35-23-7-9-24(10-8-23)38-16-11-32(12-17-38)13-18-39(19-14-32)31(43)45-2;1-4-16-40-30(42)26-21-34-31(37-29(26)41(40)28-7-5-6-27(36-28)33(43-3)22-44-23-33)35-24-8-10-25(11-9-24)39-19-14-32(15-20-39)12-17-38(2)18-13-32/h3-10,20-21H,1,11-19,22-23H2,2H3,(H,36,37);5-12,22H,1,13-21H2,2-4H3,(H,34,35,37);3-10,20,44H,1,11-19,21-22H2,2H3,(H,34,35,37);4-11,21H,1,12-20,22-23H2,2-3H3,(H,34,35,37).

What are the key properties of 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 2449.91 g/mol, XLogP of 17.00, 29 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one;1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;methyl 9-[4-[[1-[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 159515055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).