1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one

C15H18F3IN4O2 — CID 171100050

IUPAC1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one
SMILESO=C(CCOCI)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C15H18F3IN4O2/c16-15(17,18)10-7-20-14(21-8-10)23-5-2-11-12(23)1-4-22(11)13(24)3-6-25-9-19/h7-8,11-12H,1-6,9H2/t11-,12-/m1/s1
InChIKeyJDXDNEWTWKNDSN-VXGBXAGGSA-N
MW470.23 g/mol
LogP2.47
Rot. Bonds5

About 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one

1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one (PubChem CID 171100050) has the molecular formula C15H18F3IN4O2 and a molecular weight of 470.23 g/mol. Its IUPAC name is 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one
PubChem CID171100050
Molecular FormulaC15H18F3IN4O2
Molecular Weight470.23 g/mol
Exact Mass470.04
IUPAC Name1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one
SMILESO=C(CCOCI)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C15H18F3IN4O2/c16-15(17,18)10-7-20-14(21-8-10)23-5-2-11-12(23)1-4-22(11)13(24)3-6-25-9-19/h7-8,11-12H,1-6,9H2/t11-,12-/m1/s1
InChIKeyJDXDNEWTWKNDSN-VXGBXAGGSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one?
The IUPAC name of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one (CID 171100050) is 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one.
What is the SMILES notation for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one?
The canonical SMILES for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one is O=C(CCOCI)N1CC[C@@H]2[C@H]1CCN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one?
The InChIKey is JDXDNEWTWKNDSN-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18F3IN4O2/c16-15(17,18)10-7-20-14(21-8-10)23-5-2-11-12(23)1-4-22(11)13(24)3-6-25-9-19/h7-8,11-12H,1-6,9H2/t11-,12-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one?
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one has a molecular weight of 470.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(iodomethoxy)propan-1-one is sourced from PubChem (CID 171100050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).