1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine

C46H58FN5O7S — CID 162008476

About 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine

1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine (PubChem CID 162008476) has the molecular formula C46H58FN5O7S and a molecular weight of 844.06 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine
• PubChem CID: 162008476
• Molecular Formula: C46H58FN5O7S
• Molecular Weight: 844.06 g/mol
• Exact Mass: 843.40
• IUPAC Name: 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine
• SMILES: CC1(C)CCC(CN)=C(C23CC(F)(C2)C3)C1.CCN(CC)c1ccc(C(=O)CS(=O)(=O)c2ccc(CCC3CCOCC3)c([N+](=O)[O-])c2)c(Oc2cnc3[nH]ccc3c2)c1
• InChI: InChI=1S/C32H36N4O7S.C14H22FN/c1-3-35(4-2)25-8-10-28(31(18-25)43-26-17-24-11-14-33-32(24)34-20-26)30(37)21-44(40,41)27-9-7-23(29(19-27)36(38)39)6-5-22-12-15-42-16-13-22;1-12(2)4-3-10(6-16)11(5-12)13-7-14(15,8-13)9-13/h7-11,14,17-20,22H,3-6,12-13,15-16,21H2,1-2H3,(H,33,34);3-9,16H2,1-2H3
• InChIKey: YTDQEDGKRLCCJF-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 170.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.06
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine?

The IUPAC name of 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine (CID 162008476) is 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine.

What is the SMILES notation for 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine?

The canonical SMILES for 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine is CC1(C)CCC(CN)=C(C23CC(F)(C2)C3)C1.CCN(CC)c1ccc(C(=O)CS(=O)(=O)c2ccc(CCC3CCOCC3)c([N+](=O)[O-])c2)c(Oc2cnc3[nH]ccc3c2)c1.

What is the InChIKey of 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine?

The InChIKey is YTDQEDGKRLCCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O7S.C14H22FN/c1-3-35(4-2)25-8-10-28(31(18-25)43-26-17-24-11-14-33-32(24)34-20-26)30(37)21-44(40,41)27-9-7-23(29(19-27)36(38)39)6-5-22-12-15-42-16-13-22;1-12(2)4-3-10(6-16)11(5-12)13-7-14(15,8-13)9-13/h7-11,14,17-20,22H,3-6,12-13,15-16,21H2,1-2H3,(H,33,34);3-9,16H2,1-2H3.

What are the key properties of 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine?

1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine has a molecular weight of 844.06 g/mol, XLogP of 9.47, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(diethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[2-(oxan-4-yl)ethyl]phenyl]sulfonylethanone;[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methanamine is sourced from PubChem (CID 162008476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).