methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate

C21H21FN4O3 — CID 59855812

IUPACmethyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCOC(=O)c1cc2c(CN3CCNC(=O)C3)cn(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C21H21FN4O3/c1-29-21(28)18-8-17-15(11-25-7-6-23-20(27)13-25)12-26(19(17)9-24-18)10-14-2-4-16(22)5-3-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,23,27)
InChIKeyNRVJUVHDXHKFGG-UHFFFAOYSA-N
MW396.42 g/mol
LogP1.94
Rot. Bonds5

About methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate

methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 59855812) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID59855812
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCOC(=O)c1cc2c(CN3CCNC(=O)C3)cn(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C21H21FN4O3/c1-29-21(28)18-8-17-15(11-25-7-6-23-20(27)13-25)12-26(19(17)9-24-18)10-14-2-4-16(22)5-3-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,23,27)
InChIKeyNRVJUVHDXHKFGG-UHFFFAOYSA-N
XLogP1.94
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate (CID 59855812) is methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate is COC(=O)c1cc2c(CN3CCNC(=O)C3)cn(Cc3ccc(F)cc3)c2cn1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is NRVJUVHDXHKFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-29-21(28)18-8-17-15(11-25-7-6-23-20(27)13-25)12-26(19(17)9-24-18)10-14-2-4-16(22)5-3-14/h2-5,8-9,12H,6-7,10-11,13H2,1H3,(H,23,27).
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 59855812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).