7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid

C18H16FN7O2 — CID 71130633

IUPAC7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid
SMILESCCCc1c(Cn2ccnc2-c2ncccc2F)ncn2c(C(=O)O)nnc12
InChIInChI=1S/C18H16FN7O2/c1-2-4-11-13(22-10-26-15(11)23-24-17(26)18(27)28)9-25-8-7-21-16(25)14-12(19)5-3-6-20-14/h3,5-8,10H,2,4,9H2,1H3,(H,27,28)
InChIKeyDDYKETUOYYATBU-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.22
Rot. Bonds6

About 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid

7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid (PubChem CID 71130633) has the molecular formula C18H16FN7O2 and a molecular weight of 381.37 g/mol. Its IUPAC name is 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid
PubChem CID71130633
Molecular FormulaC18H16FN7O2
Molecular Weight381.37 g/mol
Exact Mass381.13
IUPAC Name7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid
SMILESCCCc1c(Cn2ccnc2-c2ncccc2F)ncn2c(C(=O)O)nnc12
InChIInChI=1S/C18H16FN7O2/c1-2-4-11-13(22-10-26-15(11)23-24-17(26)18(27)28)9-25-8-7-21-16(25)14-12(19)5-3-6-20-14/h3,5-8,10H,2,4,9H2,1H3,(H,27,28)
InChIKeyDDYKETUOYYATBU-UHFFFAOYSA-N
XLogP2.22
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid (CID 71130633) is 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid is CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2c(C(=O)O)nnc12.
What is the InChIKey of 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid?
The InChIKey is DDYKETUOYYATBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2/c1-2-4-11-13(22-10-26-15(11)23-24-17(26)18(27)28)9-25-8-7-21-16(25)14-12(19)5-3-6-20-14/h3,5-8,10H,2,4,9H2,1H3,(H,27,28).
What are the key properties of 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid?
7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid has a molecular weight of 381.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 71130633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).