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

C73H81F3N10O10 — CID 157283808

About 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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 157283808) has the molecular formula C73H81F3N10O10 and a molecular weight of 1315.50 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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: 157283808
• Molecular Formula: C73H81F3N10O10
• Molecular Weight: 1315.50 g/mol
• Exact Mass: 1314.61
• IUPAC Name: 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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: COCn1cc(C(=O)C(=O)N2CCCC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)nc21.COCn1ccc2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)nc21.COc1nc2[nH]ccc2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H33FN4O5.C23H26FN3O3.C21H22FN3O2/c1-38-18-34-17-24(25(35)29(37)32-11-3-4-12-32)22-16-23(27(39-2)31-26(22)34)28(36)33-13-9-20(10-14-33)15-19-5-7-21(30)8-6-19;1-29-15-27-12-9-18-14-20(22(30-2)25-21(18)27)23(28)26-10-7-17(8-11-26)13-16-3-5-19(24)6-4-16;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/h5-8,16-17,20H,3-4,9-15,18H2,1-2H3;3-6,9,12,14,17H,7-8,10-11,13,15H2,1-2H3;2-6,9,13,15H,7-8,10-12H2,1H3,(H,23,24)
• InChIKey: AZZIUVXUOURDMO-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 208.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.50
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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 157283808) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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 COCn1cc(C(=O)C(=O)N2CCCC2)c2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)nc21.COCn1ccc2cc(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c(OC)nc21.COc1nc2[nH]ccc2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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 AZZIUVXUOURDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O5.C23H26FN3O3.C21H22FN3O2/c1-38-18-34-17-24(25(35)29(37)32-11-3-4-12-32)22-16-23(27(39-2)31-26(22)34)28(36)33-13-9-20(10-14-33)15-19-5-7-21(30)8-6-19;1-29-15-27-12-9-18-14-20(22(30-2)25-21(18)27)23(28)26-10-7-17(8-11-26)13-16-3-5-19(24)6-4-16;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/h5-8,16-17,20H,3-4,9-15,18H2,1-2H3;3-6,9,12,14,17H,7-8,10-11,13,15H2,1-2H3;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-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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 1315.50 g/mol, XLogP of 11.38, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-(methoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[6-methoxy-1-(methoxymethyl)pyrrolo[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 157283808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).