[[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate

C45H56F3N7O7Sn — CID 142622547

About [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate

[[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate (PubChem CID 142622547) has the molecular formula C45H56F3N7O7Sn and a molecular weight of 982.69 g/mol. Its IUPAC name is [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate.

Molecular Properties

• Compound Name: [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate
• PubChem CID: 142622547
• Molecular Formula: C45H56F3N7O7Sn
• Molecular Weight: 982.69 g/mol
• Exact Mass: 983.32
• IUPAC Name: [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)N[Sn]c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C23CC(C(F)(F)F)(C2)C3)C1.O.O
• InChI: InChI=1S/C33H38F3N5O2.C12H15N2O3.2H2O.Sn/c1-30(2)7-5-22(26(15-30)31-18-32(19-31,20-31)33(34,35)36)17-40-9-11-41(12-10-40)23-3-4-25(28(37)42)27(14-23)43-24-13-21-6-8-38-29(21)39-16-24;15-14(16)12-4-2-1-3-11(12)13-9-10-5-7-17-8-6-10;;;/h3-4,6,8,13-14,16H,5,7,9-12,15,17-20H2,1-2H3,(H3,37,38,39,42);1,3-4,10,13H,5-9H2;2*1H2;/q;;;;+1/p-1
• InChIKey: VQOSTJRIRVCLIV-UHFFFAOYSA-M
• XLogP: 6.49
• TPSA: 200.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.69
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate?

The IUPAC name of [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate (CID 142622547) is [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate.

What is the SMILES notation for [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate?

The canonical SMILES for [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)N[Sn]c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C23CC(C(F)(F)F)(C2)C3)C1.O.O.

What is the InChIKey of [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate?

The InChIKey is VQOSTJRIRVCLIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38F3N5O2.C12H15N2O3.2H2O.Sn/c1-30(2)7-5-22(26(15-30)31-18-32(19-31,20-31)33(34,35)36)17-40-9-11-41(12-10-40)23-3-4-25(28(37)42)27(14-23)43-24-13-21-6-8-38-29(21)39-16-24;15-14(16)12-4-2-1-3-11(12)13-9-10-5-7-17-8-6-10;;;/h3-4,6,8,13-14,16H,5,7,9-12,15,17-20H2,1-2H3,(H3,37,38,39,42);1,3-4,10,13H,5-9H2;2*1H2;/q;;;;+1/p-1.

What are the key properties of [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate?

[[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate has a molecular weight of 982.69 g/mol, XLogP of 6.49, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-[[4,4-dimethyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]amino]-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]tin;dihydrate is sourced from PubChem (CID 142622547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).