1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

C71H77F3N10O8 — CID 159068743

About 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (PubChem CID 159068743) has the molecular formula C71H77F3N10O8 and a molecular weight of 1255.45 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.

Molecular Properties

• Compound Name: 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
• PubChem CID: 159068743
• Molecular Formula: C71H77F3N10O8
• Molecular Weight: 1255.45 g/mol
• Exact Mass: 1254.59
• IUPAC Name: 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
• SMILES: COc1nc2[nH]ccc2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.COc1nc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCCC1)cn2C.COc1nc2c(ccn2C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H31FN4O4.C22H24FN3O2.C21H22FN3O2/c1-31-17-23(24(34)28(36)32-11-3-4-12-32)21-16-22(26(37-2)30-25(21)31)27(35)33-13-9-19(10-14-33)15-18-5-7-20(29)8-6-18;1-25-10-9-17-14-19(21(28-2)24-20(17)25)22(27)26-11-7-16(8-12-26)13-15-3-5-18(23)6-4-15;1-27-20-18(13-16-6-9-23-19(16)24-20)21(26)25-10-7-15(8-11-25)12-14-2-4-17(22)5-3-14/h5-8,16-17,19H,3-4,9-15H2,1-2H3;3-6,9-10,14,16H,7-8,11-13H2,1-2H3;2-6,9,13,15H,7-8,10-12H2,1H3,(H,23,24)
• InChIKey: JZJMALVFNLNLJE-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 190.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.45
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?

The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (CID 159068743) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.

What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?

The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is COc1nc2[nH]ccc2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.COc1nc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCCC1)cn2C.COc1nc2c(ccn2C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?

The InChIKey is JZJMALVFNLNLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4.C22H24FN3O2.C21H22FN3O2/c1-31-17-23(24(34)28(36)32-11-3-4-12-32)21-16-22(26(37-2)30-25(21)31)27(35)33-13-9-19(10-14-33)15-18-5-7-20(29)8-6-18;1-25-10-9-17-14-19(21(28-2)24-20(17)25)22(27)26-11-7-16(8-12-26)13-15-3-5-18(23)6-4-15;1-27-20-18(13-16-6-9-23-19(16)24-20)21(26)25-10-7-15(8-11-25)12-14-2-4-17(22)5-3-14/h5-8,16-17,19H,3-4,9-15H2,1-2H3;3-6,9-10,14,16H,7-8,11-13H2,1-2H3;2-6,9,13,15H,7-8,10-12H2,1H3,(H,23,24).

What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone has a molecular weight of 1255.45 g/mol, XLogP of 11.24, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is sourced from PubChem (CID 159068743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).