1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

C27H23F2N5O2 — CID 44608773

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cnc(-c3nnco3)cc2n1Cc1ccccc1
InChIInChI=1S/C27H23F2N5O2/c1-16(2)25-24(26(35)31-12-18-8-9-20(28)21(29)10-18)19-13-30-22(27-33-32-15-36-27)11-23(19)34(25)14-17-6-4-3-5-7-17/h3-11,13,15-16H,12,14H2,1-2H3,(H,31,35)
InChIKeyMPKKIZFOUIJCSE-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.47
Rot. Bonds7

About 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 44608773) has the molecular formula C27H23F2N5O2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
PubChem CID44608773
Molecular FormulaC27H23F2N5O2
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cnc(-c3nnco3)cc2n1Cc1ccccc1
InChIInChI=1S/C27H23F2N5O2/c1-16(2)25-24(26(35)31-12-18-8-9-20(28)21(29)10-18)19-13-30-22(27-33-32-15-36-27)11-23(19)34(25)14-17-6-4-3-5-7-17/h3-11,13,15-16H,12,14H2,1-2H3,(H,31,35)
InChIKeyMPKKIZFOUIJCSE-UHFFFAOYSA-N
XLogP5.47
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (CID 44608773) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cnc(-c3nnco3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
The InChIKey is MPKKIZFOUIJCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2/c1-16(2)25-24(26(35)31-12-18-8-9-20(28)21(29)10-18)19-13-30-22(27-33-32-15-36-27)11-23(19)34(25)14-17-6-4-3-5-7-17/h3-11,13,15-16H,12,14H2,1-2H3,(H,31,35).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 44608773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).