(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one

C27H24F2N4O3 — CID 122600575

IUPAC(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2[nH]ccc2n1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C27H24F2N4O3/c28-27(29)36-21-8-4-7-19(14-21)15-33-20(13-18-5-2-1-3-6-18)16-32(17-25(33)34)26(35)24-10-9-22-23(31-24)11-12-30-22/h1-12,14,20,27,30H,13,15-17H2/t20-/m0/s1
InChIKeyFVWNEVGBTRFRIY-FQEVSTJZSA-N
MW490.51 g/mol
LogP4.26
Rot. Bonds7

About (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one (PubChem CID 122600575) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one
PubChem CID122600575
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2[nH]ccc2n1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C27H24F2N4O3/c28-27(29)36-21-8-4-7-19(14-21)15-33-20(13-18-5-2-1-3-6-18)16-32(17-25(33)34)26(35)24-10-9-22-23(31-24)11-12-30-22/h1-12,14,20,27,30H,13,15-17H2/t20-/m0/s1
InChIKeyFVWNEVGBTRFRIY-FQEVSTJZSA-N
XLogP4.26
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one (CID 122600575) is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one is O=C(c1ccc2[nH]ccc2n1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one?
The InChIKey is FVWNEVGBTRFRIY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c28-27(29)36-21-8-4-7-19(14-21)15-33-20(13-18-5-2-1-3-6-18)16-32(17-25(33)34)26(35)24-10-9-22-23(31-24)11-12-30-22/h1-12,14,20,27,30H,13,15-17H2/t20-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one has a molecular weight of 490.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).