7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine

C18H18FN5 — CID 56906277

IUPAC7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine
SMILESFc1ccccc1-c1cc(N2C[C@H]3CNC[C@H]3C2)n2nccc2n1
InChIInChI=1S/C18H18FN5/c19-15-4-2-1-3-14(15)16-7-18(24-17(22-16)5-6-21-24)23-10-12-8-20-9-13(12)11-23/h1-7,12-13,20H,8-11H2/t12-,13+
InChIKeyPXFUVAURJBCSEN-BETUJISGSA-N
MW323.38 g/mol
LogP2.19
Rot. Bonds2

About 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine

7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 56906277) has the molecular formula C18H18FN5 and a molecular weight of 323.38 g/mol. Its IUPAC name is 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID56906277
Molecular FormulaC18H18FN5
Molecular Weight323.38 g/mol
Exact Mass323.15
IUPAC Name7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine
SMILESFc1ccccc1-c1cc(N2C[C@H]3CNC[C@H]3C2)n2nccc2n1
InChIInChI=1S/C18H18FN5/c19-15-4-2-1-3-14(15)16-7-18(24-17(22-16)5-6-21-24)23-10-12-8-20-9-13(12)11-23/h1-7,12-13,20H,8-11H2/t12-,13+
InChIKeyPXFUVAURJBCSEN-BETUJISGSA-N
XLogP2.19
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine (CID 56906277) is 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine is Fc1ccccc1-c1cc(N2C[C@H]3CNC[C@H]3C2)n2nccc2n1.
What is the InChIKey of 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is PXFUVAURJBCSEN-BETUJISGSA-N. The full InChI is InChI=1S/C18H18FN5/c19-15-4-2-1-3-14(15)16-7-18(24-17(22-16)5-6-21-24)23-10-12-8-20-9-13(12)11-23/h1-7,12-13,20H,8-11H2/t12-,13+.
What are the key properties of 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine?
7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 323.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 56906277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).