3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

C78H71F6N25O5 — CID 161053030

About 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine

3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 161053030) has the molecular formula C78H71F6N25O5 and a molecular weight of 1552.58 g/mol. Its IUPAC name is 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

• Compound Name: 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
• PubChem CID: 161053030
• Molecular Formula: C78H71F6N25O5
• Molecular Weight: 1552.58 g/mol
• Exact Mass: 1551.60
• IUPAC Name: 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
• SMILES: C=C(Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12)NC1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)NC1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCOCC1
• InChI: InChI=1S/C20H18F2N6O.C20H20N6O2.C19H17F2N7O.C19H16F2N6O/c1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-15-3-2-6-23-18(15)26-27-19;1-13(26-7-9-27-10-8-26)11-17-15-5-4-14(12-18(15)28-25-17)22-20-19-16(23-24-20)3-2-6-21-19;1-10(24-12-8-19(20,21)9-12)6-14-13-3-2-11(7-15(13)29-28-14)25-18-16-17(26-27-18)23-5-4-22-16;1-11(27-9-19(20,21)10-27)7-15-13-5-4-12(8-16(13)28-26-15)23-18-17-14(24-25-18)3-2-6-22-17/h2-6,8,13,24H,1,7,9-10H2,(H2,23,25,26,27);2-6,12H,1,7-11H2,(H2,22,23,24);2-5,7,12,24H,1,6,8-9H2,(H2,23,25,26,27);2-6,8H,1,7,9-10H2,(H2,23,24,25)
• InChIKey: UCJRWSOYZBIWCV-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 371.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.58
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?

The IUPAC name of 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 161053030) is 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

What is the SMILES notation for 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?

The canonical SMILES for 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is C=C(Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12)NC1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3[nH]nc4nccnc34)ccc12)NC1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CC(F)(F)C1.C=C(Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCOCC1.

What is the InChIKey of 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?

The InChIKey is UCJRWSOYZBIWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O.C20H20N6O2.C19H17F2N7O.C19H16F2N6O/c1-11(24-13-9-20(21,22)10-13)7-16-14-5-4-12(8-17(14)29-28-16)25-19-15-3-2-6-23-18(15)26-27-19;1-13(26-7-9-27-10-8-26)11-17-15-5-4-14(12-18(15)28-25-17)22-20-19-16(23-24-20)3-2-6-21-19;1-10(24-12-8-19(20,21)9-12)6-14-13-3-2-11(7-15(13)29-28-14)25-18-16-17(26-27-18)23-5-4-22-16;1-11(27-9-19(20,21)10-27)7-15-13-5-4-12(8-16(13)28-26-15)23-18-17-14(24-25-18)3-2-6-22-17/h2-6,8,13,24H,1,7,9-10H2,(H2,23,25,26,27);2-6,12H,1,7-11H2,(H2,22,23,24);2-5,7,12,24H,1,6,8-9H2,(H2,23,25,26,27);2-6,8H,1,7,9-10H2,(H2,23,24,25).

What are the key properties of 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?

3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 1552.58 g/mol, XLogP of 15.05, 22 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,3-difluoroazetidin-1-yl)prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2-morpholin-4-ylprop-2-enyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 161053030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).