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

C34H30FN5O2 — CID 146635251

IUPACmethyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4ncc(C)n4C)cc3F)cc12
InChIInChI=1S/C34H30FN5O2/c1-22-18-36-32(39(22)2)25-14-15-26(29(35)16-25)30-17-27-28(34(41)42-3)19-37-33(31(27)38-30)40(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-19,38H,20-21H2,1-3H3
InChIKeyOJVCIWGZESFLQT-UHFFFAOYSA-N
MW559.65 g/mol
LogP7.07
Rot. Bonds8

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

methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635251) has the molecular formula C34H30FN5O2 and a molecular weight of 559.65 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635251
Molecular FormulaC34H30FN5O2
Molecular Weight559.65 g/mol
Exact Mass559.24
IUPAC Namemethyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4ncc(C)n4C)cc3F)cc12
InChIInChI=1S/C34H30FN5O2/c1-22-18-36-32(39(22)2)25-14-15-26(29(35)16-25)30-17-27-28(34(41)42-3)19-37-33(31(27)38-30)40(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-19,38H,20-21H2,1-3H3
InChIKeyOJVCIWGZESFLQT-UHFFFAOYSA-N
XLogP7.07
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 57.07
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-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635251) is methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4ncc(C)n4C)cc3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is OJVCIWGZESFLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O2/c1-22-18-36-32(39(22)2)25-14-15-26(29(35)16-25)30-17-27-28(34(41)42-3)19-37-33(31(27)38-30)40(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-19,38H,20-21H2,1-3H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 7.07, 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-[4-(1,5-dimethylimidazol-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).