methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate

C37H35FN4O5 — CID 136506353

About methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate

methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate (PubChem CID 136506353) has the molecular formula C37H35FN4O5 and a molecular weight of 634.71 g/mol. Its IUPAC name is methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate
• PubChem CID: 136506353
• Molecular Formula: C37H35FN4O5
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.26
• IUPAC Name: methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C1(Cc2ccc(F)cc2)CCN(C(=O)Cc2ccc(-c3cccc(-c4cc5ccncc5[nH]4)c3O)cc2)CC1
• InChI: InChI=1S/C37H35FN4O5/c1-47-34(44)23-40-36(46)37(21-25-7-11-28(38)12-8-25)14-17-42(18-15-37)33(43)19-24-5-9-26(10-6-24)29-3-2-4-30(35(29)45)31-20-27-13-16-39-22-32(27)41-31/h2-13,16,20,22,41,45H,14-15,17-19,21,23H2,1H3,(H,40,46)
• InChIKey: GMMKEYPALMFTCX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate (CID 136506353) is methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate is COC(=O)CNC(=O)C1(Cc2ccc(F)cc2)CCN(C(=O)Cc2ccc(-c3cccc(-c4cc5ccncc5[nH]4)c3O)cc2)CC1.

What is the InChIKey of methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate?

The InChIKey is GMMKEYPALMFTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O5/c1-47-34(44)23-40-36(46)37(21-25-7-11-28(38)12-8-25)14-17-42(18-15-37)33(43)19-24-5-9-26(10-6-24)29-3-2-4-30(35(29)45)31-20-27-13-16-39-22-32(27)41-31/h2-13,16,20,22,41,45H,14-15,17-19,21,23H2,1H3,(H,40,46).

What are the key properties of methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate?

methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate has a molecular weight of 634.71 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[(4-fluorophenyl)methyl]-1-[2-[4-[2-hydroxy-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]phenyl]acetyl]piperidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 136506353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).