3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine

C76H79F4N21O4 — CID 158313099

About 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine

3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine (PubChem CID 158313099) has the molecular formula C76H79F4N21O4 and a molecular weight of 1426.60 g/mol. Its IUPAC name is 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine.

Molecular Properties

• Compound Name: 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine
• PubChem CID: 158313099
• Molecular Formula: C76H79F4N21O4
• Molecular Weight: 1426.60 g/mol
• Exact Mass: 1425.66
• IUPAC Name: 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine
• SMILES: CC(CCC(C)(C)C)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.c1cnc2c(Nc3ccc4c(CCN5CCCC5)noc4c3)n[nH]c2c1
• InChI: InChI=1S/C21H25N5O.C19H20N6O.2C18H17F2N5O/c1-13(9-10-21(2,3)4)18-15-8-7-14(12-17(15)27-26-18)23-20-19-16(24-25-20)6-5-11-22-19;1-2-10-25(9-1)11-7-15-14-6-5-13(12-17(14)26-24-15)21-19-18-16(22-23-19)4-3-8-20-18;1-2-3-8-18(19,20)16-12-7-6-11(10-14(12)26-25-16)22-17-15-13(23-24-17)5-4-9-21-15;1-2-3-8-18(19,20)15-12-7-6-11(10-14(12)26-25-15)22-17-13-5-4-9-21-16(13)23-24-17/h5-8,11-13H,9-10H2,1-4H3,(H2,23,24,25);3-6,8,12H,1-2,7,9-11H2,(H2,21,22,23);4-7,9-10H,2-3,8H2,1H3,(H2,22,23,24);4-7,9-10H,2-3,8H2,1H3,(H2,21,22,23,24)
• InChIKey: GNXLTXDMVNIGCF-UHFFFAOYSA-N
• XLogP: 19.50
• TPSA: 321.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1426.60
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine?

The IUPAC name of 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine (CID 158313099) is 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine.

What is the SMILES notation for 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine?

The canonical SMILES for 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine is CC(CCC(C)(C)C)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.c1cnc2c(Nc3ccc4c(CCN5CCCC5)noc4c3)n[nH]c2c1.

What is the InChIKey of 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine?

The InChIKey is GNXLTXDMVNIGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.C19H20N6O.2C18H17F2N5O/c1-13(9-10-21(2,3)4)18-15-8-7-14(12-17(15)27-26-18)23-20-19-16(24-25-20)6-5-11-22-19;1-2-10-25(9-1)11-7-15-14-6-5-13(12-17(14)26-24-15)21-19-18-16(22-23-19)4-3-8-20-18;1-2-3-8-18(19,20)16-12-7-6-11(10-14(12)26-25-16)22-17-15-13(23-24-17)5-4-9-21-15;1-2-3-8-18(19,20)15-12-7-6-11(10-14(12)26-25-15)22-17-13-5-4-9-21-16(13)23-24-17/h5-8,11-13H,9-10H2,1-4H3,(H2,23,24,25);3-6,8,12H,1-2,7,9-11H2,(H2,21,22,23);4-7,9-10H,2-3,8H2,1H3,(H2,22,23,24);4-7,9-10H,2-3,8H2,1H3,(H2,21,22,23,24).

What are the key properties of 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine?

3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine has a molecular weight of 1426.60 g/mol, XLogP of 19.50, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1,1-difluoropentyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(5,5-dimethylhexan-2-yl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(2-pyrrolidin-1-ylethyl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 158313099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).