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

C18H14F4N2O4S — CID 69197777

IUPACethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1ncc2c(ccn2Cc2ccc(F)cc2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H14F4N2O4S/c1-2-28-17(25)15-16(29(26,27)18(20,21)22)13-7-8-24(14(13)9-23-15)10-11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3
InChIKeyWJHSKNRKAKYHKM-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.69
Rot. Bonds5

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

ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 69197777) has the molecular formula C18H14F4N2O4S and a molecular weight of 430.38 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate
PubChem CID69197777
Molecular FormulaC18H14F4N2O4S
Molecular Weight430.38 g/mol
Exact Mass430.06
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1ncc2c(ccn2Cc2ccc(F)cc2)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H14F4N2O4S/c1-2-28-17(25)15-16(29(26,27)18(20,21)22)13-7-8-24(14(13)9-23-15)10-11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3
InChIKeyWJHSKNRKAKYHKM-UHFFFAOYSA-N
XLogP3.69
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate (CID 69197777) is ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate is CCOC(=O)c1ncc2c(ccn2Cc2ccc(F)cc2)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
The InChIKey is WJHSKNRKAKYHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O4S/c1-2-28-17(25)15-16(29(26,27)18(20,21)22)13-7-8-24(14(13)9-23-15)10-11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 430.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-4-(trifluoromethylsulfonyl)pyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 69197777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).