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

C17H17F4N5O3S — CID 127022217

IUPAC(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H]3CN(c4ncc(F)cn4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FN5OS.C2HF3O2/c1-9-19-12(8-23-9)6-20-4-10-5-21(7-13(10)14(20)22)15-17-2-11(16)3-18-15;3-2(4,5)1(6)7/h2-3,8,10,13H,4-7H2,1H3;(H,6,7)/t10-,13+;/m1./s1
InChIKeyMSDDQNRQNBYUGX-HTKOBJQYSA-N
MW447.41 g/mol
LogP2.11
Rot. Bonds3

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

(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022217) has the molecular formula C17H17F4N5O3S and a molecular weight of 447.41 g/mol. Its IUPAC name is (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022217
Molecular FormulaC17H17F4N5O3S
Molecular Weight447.41 g/mol
Exact Mass447.10
IUPAC Name(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H]3CN(c4ncc(F)cn4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16FN5OS.C2HF3O2/c1-9-19-12(8-23-9)6-20-4-10-5-21(7-13(10)14(20)22)15-17-2-11(16)3-18-15;3-2(4,5)1(6)7/h2-3,8,10,13H,4-7H2,1H3;(H,6,7)/t10-,13+;/m1./s1
InChIKeyMSDDQNRQNBYUGX-HTKOBJQYSA-N
XLogP2.11
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022217) is (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@@H]3CN(c4ncc(F)cn4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MSDDQNRQNBYUGX-HTKOBJQYSA-N. The full InChI is InChI=1S/C15H16FN5OS.C2HF3O2/c1-9-19-12(8-23-9)6-20-4-10-5-21(7-13(10)14(20)22)15-17-2-11(16)3-18-15;3-2(4,5)1(6)7/h2-3,8,10,13H,4-7H2,1H3;(H,6,7)/t10-,13+;/m1./s1.
What are the key properties of (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).