methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C35H32FN5O2 — CID 146635196

IUPACmethyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nc(C)c(C)n4C)cc3F)cc12
InChIInChI=1S/C35H32FN5O2/c1-22-23(2)40(3)33(38-22)26-15-16-27(30(36)17-26)31-18-28-29(35(42)43-4)19-37-34(32(28)39-31)41(20-24-11-7-5-8-12-24)21-25-13-9-6-10-14-25/h5-19,39H,20-21H2,1-4H3
InChIKeyDNHJLGMKKDOTSC-UHFFFAOYSA-N
MW573.67 g/mol
LogP7.38
Rot. Bonds8

About methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635196) has the molecular formula C35H32FN5O2 and a molecular weight of 573.67 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635196
Molecular FormulaC35H32FN5O2
Molecular Weight573.67 g/mol
Exact Mass573.25
IUPAC Namemethyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nc(C)c(C)n4C)cc3F)cc12
InChIInChI=1S/C35H32FN5O2/c1-22-23(2)40(3)33(38-22)26-15-16-27(30(36)17-26)31-18-28-29(35(42)43-4)19-37-34(32(28)39-31)41(20-24-11-7-5-8-12-24)21-25-13-9-6-10-14-25/h5-19,39H,20-21H2,1-4H3
InChIKeyDNHJLGMKKDOTSC-UHFFFAOYSA-N
XLogP7.38
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635196) is methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nc(C)c(C)n4C)cc3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is DNHJLGMKKDOTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O2/c1-22-23(2)40(3)33(38-22)26-15-16-27(30(36)17-26)31-18-28-29(35(42)43-4)19-37-34(32(28)39-31)41(20-24-11-7-5-8-12-24)21-25-13-9-6-10-14-25/h5-19,39H,20-21H2,1-4H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 573.67 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-[2-fluoro-4-(1,4,5-trimethylimidazol-2-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).