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

C34H32FN3O4 — CID 146635273

IUPACmethyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(OC[C@@H]4CCCO4)cc3F)cc12
InChIInChI=1S/C34H32FN3O4/c1-40-34(39)29-19-36-33(38(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24)32-28(29)18-31(37-32)27-15-14-25(17-30(27)35)42-22-26-13-8-16-41-26/h2-7,9-12,14-15,17-19,26,37H,8,13,16,20-22H2,1H3/t26-/m0/s1
InChIKeyFAHZGWFDRUYFDD-SANMLTNESA-N
MW565.65 g/mol
LogP6.92
Rot. Bonds10

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

methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635273) has the molecular formula C34H32FN3O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635273
Molecular FormulaC34H32FN3O4
Molecular Weight565.65 g/mol
Exact Mass565.24
IUPAC Namemethyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(OC[C@@H]4CCCO4)cc3F)cc12
InChIInChI=1S/C34H32FN3O4/c1-40-34(39)29-19-36-33(38(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24)32-28(29)18-31(37-32)27-15-14-25(17-30(27)35)42-22-26-13-8-16-41-26/h2-7,9-12,14-15,17-19,26,37H,8,13,16,20-22H2,1H3/t26-/m0/s1
InChIKeyFAHZGWFDRUYFDD-SANMLTNESA-N
XLogP6.92
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.92
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-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635273) is methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(OC[C@@H]4CCCO4)cc3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is FAHZGWFDRUYFDD-SANMLTNESA-N. The full InChI is InChI=1S/C34H32FN3O4/c1-40-34(39)29-19-36-33(38(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24)32-28(29)18-31(37-32)27-15-14-25(17-30(27)35)42-22-26-13-8-16-41-26/h2-7,9-12,14-15,17-19,26,37H,8,13,16,20-22H2,1H3/t26-/m0/s1.
What are the key properties of methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[2-fluoro-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 565.65 g/mol, XLogP of 6.92, 10 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-[[(2S)-oxolan-2-yl]methoxy]phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).