1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C52H64F6N12O2S — CID 162196710

About 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162196710) has the molecular formula C52H64F6N12O2S and a molecular weight of 1035.22 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162196710
• Molecular Formula: C52H64F6N12O2S
• Molecular Weight: 1035.22 g/mol
• Exact Mass: 1034.49
• IUPAC Name: 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: C.C.CN1CCN(C2CCC(c3cnc4[nH]cc(-c5cnn(C(F)(F)F)c5)c4c3)CC2)CC1.CN1CCN([C@@H]2CC=C(c3cnc4c(c3)c(-c3cnn(C(F)(F)F)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1
• InChI: InChI=1S/C28H29F3N6O2S.C22H27F3N6.2CH4/c1-34-11-13-35(14-12-34)23-9-7-20(8-10-23)21-15-25-26(22-17-33-37(18-22)28(29,30)31)19-36(27(25)32-16-21)40(38,39)24-5-3-2-4-6-24;1-29-6-8-30(9-7-29)18-4-2-15(3-5-18)16-10-19-20(13-27-21(19)26-11-16)17-12-28-31(14-17)22(23,24)25;;/h2-7,15-19,23H,8-14H2,1H3;10-15,18H,2-9H2,1H3,(H,26,27);2*1H4/t23-;;;/m1.../s1
• InChIKey: ZRAPPGGHZLPIMK-SDNLDKQXSA-N
• XLogP: 10.24
• TPSA: 129.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.22
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 162196710) is 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is C.C.CN1CCN(C2CCC(c3cnc4[nH]cc(-c5cnn(C(F)(F)F)c5)c4c3)CC2)CC1.CN1CCN([C@@H]2CC=C(c3cnc4c(c3)c(-c3cnn(C(F)(F)F)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.

What is the InChIKey of 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ZRAPPGGHZLPIMK-SDNLDKQXSA-N. The full InChI is InChI=1S/C28H29F3N6O2S.C22H27F3N6.2CH4/c1-34-11-13-35(14-12-34)23-9-7-20(8-10-23)21-15-25-26(22-17-33-37(18-22)28(29,30)31)19-36(27(25)32-16-21)40(38,39)24-5-3-2-4-6-24;1-29-6-8-30(9-7-29)18-4-2-15(3-5-18)16-10-19-20(13-27-21(19)26-11-16)17-12-28-31(14-17)22(23,24)25;;/h2-7,15-19,23H,8-14H2,1H3;10-15,18H,2-9H2,1H3,(H,26,27);2*1H4/t23-;;;/m1.../s1.

What are the key properties of 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1035.22 g/mol, XLogP of 10.24, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162196710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).