4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H52ClFN8O6S — CID 175629135

About 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175629135) has the molecular formula C46H52ClFN8O6S and a molecular weight of 899.49 g/mol. Its IUPAC name is 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175629135
• Molecular Formula: C46H52ClFN8O6S
• Molecular Weight: 899.49 g/mol
• Exact Mass: 898.34
• IUPAC Name: 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CC3(CCN(CCF)CC3)C2)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c(Cl)cccc43)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C46H52ClFN8O6S/c47-39-6-3-5-37-36(39)4-1-2-7-41(37)55-22-20-54(21-23-55)33-8-10-38(43(25-33)62-34-24-32-12-16-49-44(32)51-30-34)45(57)52-63(60,61)35-9-11-40(42(26-35)56(58)59)50-29-31-27-46(28-31)13-17-53(18-14-46)19-15-48/h3,5-6,8-12,16,24-26,30-31,41,50H,1-2,4,7,13-15,17-23,27-29H2,(H,49,51)(H,52,57)/t41-/m1/s1
• InChIKey: UZJMAXKWGGBSDE-VQJSHJPSSA-N
• XLogP: 8.50
• TPSA: 166.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.49
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175629135) is 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CC3(CCN(CCF)CC3)C2)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c(Cl)cccc43)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is UZJMAXKWGGBSDE-VQJSHJPSSA-N. The full InChI is InChI=1S/C46H52ClFN8O6S/c47-39-6-3-5-37-36(39)4-1-2-7-41(37)55-22-20-54(21-23-55)33-8-10-38(43(25-33)62-34-24-32-12-16-49-44(32)51-30-34)45(57)52-63(60,61)35-9-11-40(42(26-35)56(58)59)50-29-31-27-46(28-31)13-17-53(18-14-46)19-15-48/h3,5-6,8-12,16,24-26,30-31,41,50H,1-2,4,7,13-15,17-23,27-29H2,(H,49,51)(H,52,57)/t41-/m1/s1.

What are the key properties of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 899.49 g/mol, XLogP of 8.50, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[[7-(2-fluoroethyl)-7-azaspiro[3.5]nonan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175629135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).