ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen

C30H40FN5O4 — CID 143310861

About ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen

ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen (PubChem CID 143310861) has the molecular formula C30H40FN5O4 and a molecular weight of 553.68 g/mol. Its IUPAC name is ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen
• PubChem CID: 143310861
• Molecular Formula: C30H40FN5O4
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.31
• IUPAC Name: ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen
• SMILES: CC.COc1nc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.[H][H]
• InChI: InChI=1S/C28H32FN5O4.C2H6.H2/c1-17-15-34(18(2)14-33(17)16-19-6-8-20(29)9-7-19)27(36)22-12-21-23(13-30-25(21)31-26(22)38-3)24(35)28(37)32-10-4-5-11-32;1-2;/h6-9,12-13,17-18H,4-5,10-11,14-16H2,1-3H3,(H,30,31);1-2H3;1H/t17-,18+;;/m0../s1
• InChIKey: YTKQCNYOAQFORP-OAMYOWMRSA-N
• XLogP: 4.52
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen?

The IUPAC name of ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen (CID 143310861) is ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen.

What is the SMILES notation for ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen?

The canonical SMILES for ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen is CC.COc1nc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.[H][H].

What is the InChIKey of ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen?

The InChIKey is YTKQCNYOAQFORP-OAMYOWMRSA-N. The full InChI is InChI=1S/C28H32FN5O4.C2H6.H2/c1-17-15-34(18(2)14-33(17)16-19-6-8-20(29)9-7-19)27(36)22-12-21-23(13-30-25(21)31-26(22)38-3)24(35)28(37)32-10-4-5-11-32;1-2;/h6-9,12-13,17-18H,4-5,10-11,14-16H2,1-3H3,(H,30,31);1-2H3;1H/t17-,18+;;/m0../s1.

What are the key properties of ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen?

ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen has a molecular weight of 553.68 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen is sourced from PubChem (CID 143310861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).