1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol

C18H22FN7O — CID 142996642

IUPAC1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol
SMILESCCC(O)C1=C(Cn2ccnc2C2=NC(F)CC=C2)N=CN2C(C)=NNC12
InChIInChI=1S/C18H22FN7O/c1-3-14(27)16-13(21-10-26-11(2)23-24-18(16)26)9-25-8-7-20-17(25)12-5-4-6-15(19)22-12/h4-5,7-8,10,14-15,18,24,27H,3,6,9H2,1-2H3
InChIKeyMMKXTQJLGYOSNI-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.56
Rot. Bonds5

About 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol

1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol (PubChem CID 142996642) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol.

Molecular Properties

Compound Name1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol
PubChem CID142996642
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Name1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol
SMILESCCC(O)C1=C(Cn2ccnc2C2=NC(F)CC=C2)N=CN2C(C)=NNC12
InChIInChI=1S/C18H22FN7O/c1-3-14(27)16-13(21-10-26-11(2)23-24-18(16)26)9-25-8-7-20-17(25)12-5-4-6-15(19)22-12/h4-5,7-8,10,14-15,18,24,27H,3,6,9H2,1-2H3
InChIKeyMMKXTQJLGYOSNI-UHFFFAOYSA-N
XLogP1.56
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol
CID 142996720
(2Z)-2-[6-[[2-(2-fluoropropanimidoyl)imidazol-1-yl]methyl]-5-propyl-4H-pyrimidin-3-yl]-2-(methylhydrazinylidene)ethanol;prop-1-ene
CID 142996719

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol?
The IUPAC name of 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol (CID 142996642) is 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol.
What is the SMILES notation for 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol?
The canonical SMILES for 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol is CCC(O)C1=C(Cn2ccnc2C2=NC(F)CC=C2)N=CN2C(C)=NNC12.
What is the InChIKey of 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol?
The InChIKey is MMKXTQJLGYOSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O/c1-3-14(27)16-13(21-10-26-11(2)23-24-18(16)26)9-25-8-7-20-17(25)12-5-4-6-15(19)22-12/h4-5,7-8,10,14-15,18,24,27H,3,6,9H2,1-2H3.
What are the key properties of 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol?
1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol has a molecular weight of 371.42 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[2-(2-fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-3-methyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]propan-1-ol is sourced from PubChem (CID 142996642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).