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

C22H24FN3O4S — CID 69409050

IUPACmethyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCOC(=O)c1cc2c(CN3CCC(S(C)(=O)=O)C3)cn(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C22H24FN3O4S/c1-30-22(27)20-9-19-16(12-25-8-7-18(14-25)31(2,28)29)13-26(21(19)10-24-20)11-15-3-5-17(23)6-4-15/h3-6,9-10,13,18H,7-8,11-12,14H2,1-2H3
InChIKeyJRXBHRPLSKDVTR-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.63
Rot. Bonds6

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

methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 69409050) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID69409050
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCOC(=O)c1cc2c(CN3CCC(S(C)(=O)=O)C3)cn(Cc3ccc(F)cc3)c2cn1
InChIInChI=1S/C22H24FN3O4S/c1-30-22(27)20-9-19-16(12-25-8-7-18(14-25)31(2,28)29)13-26(21(19)10-24-20)11-15-3-5-17(23)6-4-15/h3-6,9-10,13,18H,7-8,11-12,14H2,1-2H3
InChIKeyJRXBHRPLSKDVTR-UHFFFAOYSA-N
XLogP2.63
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate (CID 69409050) is methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate is COC(=O)c1cc2c(CN3CCC(S(C)(=O)=O)C3)cn(Cc3ccc(F)cc3)c2cn1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is JRXBHRPLSKDVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-30-22(27)20-9-19-16(12-25-8-7-18(14-25)31(2,28)29)13-26(21(19)10-24-20)11-15-3-5-17(23)6-4-15/h3-6,9-10,13,18H,7-8,11-12,14H2,1-2H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-3-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 69409050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).