1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone

C18H20ClF2N5O2 — CID 118522849

IUPAC1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone
SMILESNc1cn(CC(=O)N2CC3CNCC3C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H20ClF2N5O2/c19-12-1-2-15(28-18(20)21)13(3-12)17-14(22)8-26(24-17)9-16(27)25-6-10-4-23-5-11(10)7-25/h1-3,8,10-11,18,23H,4-7,9,22H2
InChIKeyXOLBXRCVSGEKGX-UHFFFAOYSA-N
MW411.84 g/mol
LogP2.06
Rot. Bonds5

About 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone (PubChem CID 118522849) has the molecular formula C18H20ClF2N5O2 and a molecular weight of 411.84 g/mol. Its IUPAC name is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone
PubChem CID118522849
Molecular FormulaC18H20ClF2N5O2
Molecular Weight411.84 g/mol
Exact Mass411.13
IUPAC Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone
SMILESNc1cn(CC(=O)N2CC3CNCC3C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C18H20ClF2N5O2/c19-12-1-2-15(28-18(20)21)13(3-12)17-14(22)8-26(24-17)9-16(27)25-6-10-4-23-5-11(10)7-25/h1-3,8,10-11,18,23H,4-7,9,22H2
InChIKeyXOLBXRCVSGEKGX-UHFFFAOYSA-N
XLogP2.06
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone (CID 118522849) is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone is Nc1cn(CC(=O)N2CC3CNCC3C2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone?
The InChIKey is XOLBXRCVSGEKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N5O2/c19-12-1-2-15(28-18(20)21)13(3-12)17-14(22)8-26(24-17)9-16(27)25-6-10-4-23-5-11(10)7-25/h1-3,8,10-11,18,23H,4-7,9,22H2.
What are the key properties of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone?
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone has a molecular weight of 411.84 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 118522849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).