1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone

C49H55ClF3N7O9S2 — CID 163655370

About 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone

1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone (PubChem CID 163655370) has the molecular formula C49H55ClF3N7O9S2 and a molecular weight of 1042.60 g/mol. Its IUPAC name is 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone
• PubChem CID: 163655370
• Molecular Formula: C49H55ClF3N7O9S2
• Molecular Weight: 1042.60 g/mol
• Exact Mass: 1041.31
• IUPAC Name: 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCCCC5CN(S(C)(=O)=O)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1
• InChI: InChI=1S/C49H55ClF3N7O9S2/c1-48(2)14-12-33(41(27-48)39-9-6-34(24-42(39)50)49(51,52)53)29-57-17-19-58(20-18-57)35-7-10-40(46(25-35)69-37-23-32-13-16-55-47(32)56-28-37)45(61)31-71(66,67)38-8-11-43(44(26-38)60(62)63)54-15-4-5-36-30-59(21-22-68-36)70(3,64)65/h6-11,13,16,23-26,28,36,54H,4-5,12,14-15,17-22,27,29-31H2,1-3H3,(H,55,56)
• InChIKey: SULSZCZHLDGBPD-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 197.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.60
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone?

The IUPAC name of 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone (CID 163655370) is 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone.

What is the SMILES notation for 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone?

The canonical SMILES for 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone is CC1(C)CCC(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(NCCCC5CN(S(C)(=O)=O)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.

What is the InChIKey of 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone?

The InChIKey is SULSZCZHLDGBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClF3N7O9S2/c1-48(2)14-12-33(41(27-48)39-9-6-34(24-42(39)50)49(51,52)53)29-57-17-19-58(20-18-57)35-7-10-40(46(25-35)69-37-23-32-13-16-55-47(32)56-28-37)45(61)31-71(66,67)38-8-11-43(44(26-38)60(62)63)54-15-4-5-36-30-59(21-22-68-36)70(3,64)65/h6-11,13,16,23-26,28,36,54H,4-5,12,14-15,17-22,27,29-31H2,1-3H3,(H,55,56).

What are the key properties of 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone?

1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone has a molecular weight of 1042.60 g/mol, XLogP of 9.23, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[3-(4-methylsulfonylmorpholin-2-yl)propylamino]-3-nitrophenyl]sulfonylethanone is sourced from PubChem (CID 163655370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).