(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C17H18FN5O — CID 125251668

IUPAC(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1cccc(CN2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3C2=O)n1
InChIInChI=1S/C17H18FN5O/c1-11-3-2-4-14(21-11)9-22-7-12-8-23(10-15(12)16(22)24)17-19-5-13(18)6-20-17/h2-6,12,15H,7-10H2,1H3/t12-,15+/m0/s1
InChIKeyNRCRCSPUYJRDRX-SWLSCSKDSA-N
MW327.36 g/mol
LogP1.41
Rot. Bonds3

About (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 125251668) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID125251668
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1cccc(CN2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3C2=O)n1
InChIInChI=1S/C17H18FN5O/c1-11-3-2-4-14(21-11)9-22-7-12-8-23(10-15(12)16(22)24)17-19-5-13(18)6-20-17/h2-6,12,15H,7-10H2,1H3/t12-,15+/m0/s1
InChIKeyNRCRCSPUYJRDRX-SWLSCSKDSA-N
XLogP1.41
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 125251668) is (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1cccc(CN2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3C2=O)n1.
What is the InChIKey of (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is NRCRCSPUYJRDRX-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-11-3-2-4-14(21-11)9-22-7-12-8-23(10-15(12)16(22)24)17-19-5-13(18)6-20-17/h2-6,12,15H,7-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 327.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5-fluoropyrimidin-2-yl)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 125251668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).