1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C16H20FN7O — CID 133139801

IUPAC1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@@H](Cn2cncn2)C[C@H]2CN(c3ncc(F)cn3)CC[C@H]21
InChIInChI=1S/C16H20FN7O/c1-11(25)24-14(8-23-10-18-9-21-23)4-12-7-22(3-2-15(12)24)16-19-5-13(17)6-20-16/h5-6,9-10,12,14-15H,2-4,7-8H2,1H3/t12-,14+,15+/m0/s1
InChIKeyBIXQCBNVLMZHBQ-NWANDNLSSA-N
MW345.38 g/mol
LogP0.72
Rot. Bonds3

About 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 133139801) has the molecular formula C16H20FN7O and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID133139801
Molecular FormulaC16H20FN7O
Molecular Weight345.38 g/mol
Exact Mass345.17
IUPAC Name1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@@H](Cn2cncn2)C[C@H]2CN(c3ncc(F)cn3)CC[C@H]21
InChIInChI=1S/C16H20FN7O/c1-11(25)24-14(8-23-10-18-9-21-23)4-12-7-22(3-2-15(12)24)16-19-5-13(17)6-20-16/h5-6,9-10,12,14-15H,2-4,7-8H2,1H3/t12-,14+,15+/m0/s1
InChIKeyBIXQCBNVLMZHBQ-NWANDNLSSA-N
XLogP0.72
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 133139801) is 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@@H](Cn2cncn2)C[C@H]2CN(c3ncc(F)cn3)CC[C@H]21.
What is the InChIKey of 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is BIXQCBNVLMZHBQ-NWANDNLSSA-N. The full InChI is InChI=1S/C16H20FN7O/c1-11(25)24-14(8-23-10-18-9-21-23)4-12-7-22(3-2-15(12)24)16-19-5-13(17)6-20-16/h5-6,9-10,12,14-15H,2-4,7-8H2,1H3/t12-,14+,15+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 345.38 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 133139801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).