methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C33H27F3N4O3 — CID 146634546

IUPACmethyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12
InChIInChI=1S/C33H27F3N4O3/c1-43-32(42)26-16-37-30(39(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22)29-25(26)15-28(38-29)24-13-12-23(14-27(24)34)31(41)40-19-33(35,36)20-40/h2-16,38H,17-20H2,1H3
InChIKeyJEQNSUHFWSSHLN-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.45
Rot. Bonds8

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

methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634546) has the molecular formula C33H27F3N4O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634546
Molecular FormulaC33H27F3N4O3
Molecular Weight584.60 g/mol
Exact Mass584.20
IUPAC Namemethyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12
InChIInChI=1S/C33H27F3N4O3/c1-43-32(42)26-16-37-30(39(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22)29-25(26)15-28(38-29)24-13-12-23(14-27(24)34)31(41)40-19-33(35,36)20-40/h2-16,38H,17-20H2,1H3
InChIKeyJEQNSUHFWSSHLN-UHFFFAOYSA-N
XLogP6.45
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634546) is methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc12.
What is the InChIKey of methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is JEQNSUHFWSSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4O3/c1-43-32(42)26-16-37-30(39(17-21-8-4-2-5-9-21)18-22-10-6-3-7-11-22)29-25(26)15-28(38-29)24-13-12-23(14-27(24)34)31(41)40-19-33(35,36)20-40/h2-16,38H,17-20H2,1H3.
What are the key properties of methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 584.60 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dibenzylamino)-2-[4-(3,3-difluoroazetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).