(3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone

C16H20F2N4O — CID 131690662

IUPAC(3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CC2CCN(c3cnccn3)CC2C1
InChIInChI=1S/C16H20F2N4O/c17-16(18)5-12(6-16)15(23)22-8-11-1-4-21(9-13(11)10-22)14-7-19-2-3-20-14/h2-3,7,11-13H,1,4-6,8-10H2
InChIKeyUOMUQBWTYLVHMK-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.81
Rot. Bonds2

About (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone

(3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone (PubChem CID 131690662) has the molecular formula C16H20F2N4O and a molecular weight of 322.36 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone
PubChem CID131690662
Molecular FormulaC16H20F2N4O
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name(3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CC2CCN(c3cnccn3)CC2C1
InChIInChI=1S/C16H20F2N4O/c17-16(18)5-12(6-16)15(23)22-8-11-1-4-21(9-13(11)10-22)14-7-19-2-3-20-14/h2-3,7,11-13H,1,4-6,8-10H2
InChIKeyUOMUQBWTYLVHMK-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone (CID 131690662) is (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone is O=C(C1CC(F)(F)C1)N1CC2CCN(c3cnccn3)CC2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone?
The InChIKey is UOMUQBWTYLVHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O/c17-16(18)5-12(6-16)15(23)22-8-11-1-4-21(9-13(11)10-22)14-7-19-2-3-20-14/h2-3,7,11-13H,1,4-6,8-10H2.
What are the key properties of (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone?
(3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone has a molecular weight of 322.36 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)methanone is sourced from PubChem (CID 131690662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).