1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide

C28H29F2N3O2 — CID 44539911

IUPAC1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2n1
InChIInChI=1S/C28H29F2N3O2/c1-17(2)26-25(28(34)31-15-20-10-12-22(29)23(30)14-20)21-11-13-24(35-18(3)4)32-27(21)33(26)16-19-8-6-5-7-9-19/h5-14,17-18H,15-16H2,1-4H3,(H,31,34)
InChIKeyAVNZGUUFNSUIJU-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.20
Rot. Bonds8

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

1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 44539911) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID44539911
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2n1
InChIInChI=1S/C28H29F2N3O2/c1-17(2)26-25(28(34)31-15-20-10-12-22(29)23(30)14-20)21-11-13-24(35-18(3)4)32-27(21)33(26)16-19-8-6-5-7-9-19/h5-14,17-18H,15-16H2,1-4H3,(H,31,34)
InChIKeyAVNZGUUFNSUIJU-UHFFFAOYSA-N
XLogP6.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide (CID 44539911) is 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide is CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2n1.
What is the InChIKey of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is AVNZGUUFNSUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-17(2)26-25(28(34)31-15-20-10-12-22(29)23(30)14-20)21-11-13-24(35-18(3)4)32-27(21)33(26)16-19-8-6-5-7-9-19/h5-14,17-18H,15-16H2,1-4H3,(H,31,34).
What are the key properties of 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide?
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 44539911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).