(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid

C24H24FN7O3 — CID 166760167

IUPAC(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@H](F)CN4C(=O)O)nc23)cc(C)n1
InChIInChI=1S/C24H24FN7O3/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(26)32-21(19)29-31(23(32)33)12-18-10-17(25)11-30(18)24(34)35/h3-9,17-18H,10-12H2,1-2H3,(H2,26,28)(H,34,35)/t17-,18+/m0/s1
InChIKeyUJLUTRMUKACIKD-ZWKOTPCHSA-N
MW477.50 g/mol
LogP2.91
Rot. Bonds4

About (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid

(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 166760167) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID166760167
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@H](F)CN4C(=O)O)nc23)cc(C)n1
InChIInChI=1S/C24H24FN7O3/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(26)32-21(19)29-31(23(32)33)12-18-10-17(25)11-30(18)24(34)35/h3-9,17-18H,10-12H2,1-2H3,(H2,26,28)(H,34,35)/t17-,18+/m0/s1
InChIKeyUJLUTRMUKACIKD-ZWKOTPCHSA-N
XLogP2.91
TPSA131.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 166760167) is (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4C[C@H](F)CN4C(=O)O)nc23)cc(C)n1.
What is the InChIKey of (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is UJLUTRMUKACIKD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(26)32-21(19)29-31(23(32)33)12-18-10-17(25)11-30(18)24(34)35/h3-9,17-18H,10-12H2,1-2H3,(H2,26,28)(H,34,35)/t17-,18+/m0/s1.
What are the key properties of (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166760167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).