4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate

C52H47F4N11O7S2 — CID 158012945

About 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate

4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate (PubChem CID 158012945) has the molecular formula C52H47F4N11O7S2 and a molecular weight of 1078.14 g/mol. Its IUPAC name is 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate.

Molecular Properties

• Compound Name: 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate
• PubChem CID: 158012945
• Molecular Formula: C52H47F4N11O7S2
• Molecular Weight: 1078.14 g/mol
• Exact Mass: 1077.30
• IUPAC Name: 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate
• SMILES: CS(=O)(=O)NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CS(=O)(=O)ON1NNc2ccccc21.NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
• InChI: InChI=1S/C23H20F2N4O3S.C22H18F2N4O.C7H9N3O3S/c1-33(30,31)29-15-7-5-13(6-8-15)14-9-17-18(11-27-23(17)26-10-14)22-19(12-28-32-22)16-3-2-4-20(24)21(16)25;23-19-3-1-2-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-4-6-14(25)7-5-12;1-14(11,12)13-10-7-5-3-2-4-6(7)8-9-10/h2-5,9-12,15,29H,6-8H2,1H3,(H,26,27);1-4,8-11,14H,5-7,25H2,(H,26,27);2-5,8-9H,1H3
• InChIKey: FFCRIZYDJBKUGG-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 252.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1078.14
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate?

The IUPAC name of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate (CID 158012945) is 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate.

What is the SMILES notation for 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate?

The canonical SMILES for 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate is CS(=O)(=O)NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CS(=O)(=O)ON1NNc2ccccc21.NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.

What is the InChIKey of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate?

The InChIKey is FFCRIZYDJBKUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S.C22H18F2N4O.C7H9N3O3S/c1-33(30,31)29-15-7-5-13(6-8-15)14-9-17-18(11-27-23(17)26-10-14)22-19(12-28-32-22)16-3-2-4-20(24)21(16)25;23-19-3-1-2-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-4-6-14(25)7-5-12;1-14(11,12)13-10-7-5-3-2-4-6(7)8-9-10/h2-5,9-12,15,29H,6-8H2,1H3,(H,26,27);1-4,8-11,14H,5-7,25H2,(H,26,27);2-5,8-9H,1H3.

What are the key properties of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate?

4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate has a molecular weight of 1078.14 g/mol, XLogP of 9.94, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;2,3-dihydrobenzotriazol-1-yl methanesulfonate is sourced from PubChem (CID 158012945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).