[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone

C21H23F2N3O3 — CID 137338799

IUPAC[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC2CN(Cc3ccccc3OC(F)F)CC2(CO)C1
InChIInChI=1S/C21H23F2N3O3/c22-20(23)29-18-4-2-1-3-16(18)9-25-10-17-11-26(13-21(17,12-25)14-27)19(28)15-5-7-24-8-6-15/h1-8,17,20,27H,9-14H2
InChIKeyNHQWGIDANIGIAE-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.25
Rot. Bonds6

About [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone

[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone (PubChem CID 137338799) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
PubChem CID137338799
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC2CN(Cc3ccccc3OC(F)F)CC2(CO)C1
InChIInChI=1S/C21H23F2N3O3/c22-20(23)29-18-4-2-1-3-16(18)9-25-10-17-11-26(13-21(17,12-25)14-27)19(28)15-5-7-24-8-6-15/h1-8,17,20,27H,9-14H2
InChIKeyNHQWGIDANIGIAE-UHFFFAOYSA-N
XLogP2.25
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone (CID 137338799) is [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC2CN(Cc3ccccc3OC(F)F)CC2(CO)C1.
What is the InChIKey of [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone?
The InChIKey is NHQWGIDANIGIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c22-20(23)29-18-4-2-1-3-16(18)9-25-10-17-11-26(13-21(17,12-25)14-27)19(28)15-5-7-24-8-6-15/h1-8,17,20,27H,9-14H2.
What are the key properties of [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone?
[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone has a molecular weight of 403.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 137338799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).