4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H47ClF3N7O6S2 — CID 170329280

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170329280) has the molecular formula C44H47ClF3N7O6S2 and a molecular weight of 926.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170329280
• Molecular Formula: C44H47ClF3N7O6S2
• Molecular Weight: 926.48 g/mol
• Exact Mass: 925.27
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCNC5)c(S(=O)(=O)C(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H47ClF3N7O6S2/c1-43(2)14-11-30(37(24-43)28-3-5-31(45)6-4-28)27-54-17-19-55(20-18-54)33-7-9-36(39(22-33)61-34-21-29-12-16-50-41(29)51-26-34)42(56)53-63(59,60)35-8-10-38(52-32-13-15-49-25-32)40(23-35)62(57,58)44(46,47)48/h3-10,12,16,21-23,26,32,49,52H,11,13-15,17-20,24-25,27H2,1-2H3,(H,50,51)(H,53,56)
• InChIKey: MLLBYKMLGRWGME-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 165.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.48
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170329280) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCNC5)c(S(=O)(=O)C(F)(F)F)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is MLLBYKMLGRWGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClF3N7O6S2/c1-43(2)14-11-30(37(24-43)28-3-5-31(45)6-4-28)27-54-17-19-55(20-18-54)33-7-9-36(39(22-33)61-34-21-29-12-16-50-41(29)51-26-34)42(56)53-63(59,60)35-8-10-38(52-32-13-15-49-25-32)40(23-35)62(57,58)44(46,47)48/h3-10,12,16,21-23,26,32,49,52H,11,13-15,17-20,24-25,27H2,1-2H3,(H,50,51)(H,53,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 926.48 g/mol, XLogP of 7.98, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(pyrrolidin-3-ylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170329280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).