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

C17H24FN5O2 — CID 131683582

IUPAC1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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(C(=O)C3(F)CCC3)CC[C@@H]21
InChIInChI=1S/C17H24FN5O2/c1-12(24)23-14(9-22-11-19-10-20-22)7-13-8-21(6-3-15(13)23)16(25)17(18)4-2-5-17/h10-11,13-15H,2-9H2,1H3/t13-,14+,15+/m1/s1
InChIKeyDMUALXWXSGFMSQ-ILXRZTDVSA-N
MW349.41 g/mol
LogP1.01
Rot. Bonds3

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

1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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 131683582) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID131683582
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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(C(=O)C3(F)CCC3)CC[C@@H]21
InChIInChI=1S/C17H24FN5O2/c1-12(24)23-14(9-22-11-19-10-20-22)7-13-8-21(6-3-15(13)23)16(25)17(18)4-2-5-17/h10-11,13-15H,2-9H2,1H3/t13-,14+,15+/m1/s1
InChIKeyDMUALXWXSGFMSQ-ILXRZTDVSA-N
XLogP1.01
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 131683582) is 1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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(C(=O)C3(F)CCC3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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 DMUALXWXSGFMSQ-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H24FN5O2/c1-12(24)23-14(9-22-11-19-10-20-22)7-13-8-21(6-3-15(13)23)16(25)17(18)4-2-5-17/h10-11,13-15H,2-9H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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 349.41 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(1-fluorocyclobutanecarbonyl)-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 131683582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).