5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

C23H20FN7O2 — CID 166703284

IUPAC5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(C2=C(c3ccccc3)N=C(N)N3NC([C@H](O)c4ncccc4F)=NC23)ccc1=O
InChIInChI=1S/C23H20FN7O2/c1-30-12-14(9-10-16(30)32)17-18(13-6-3-2-4-7-13)27-23(25)31-22(17)28-21(29-31)20(33)19-15(24)8-5-11-26-19/h2-12,20,22,33H,1H3,(H2,25,27)(H,28,29)/t20-,22?/m1/s1
InChIKeyZEUWKBMTLVGKFP-PSDZMVHGSA-N
MW445.46 g/mol
LogP1.39
Rot. Bonds4

About 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (PubChem CID 166703284) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
PubChem CID166703284
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(C2=C(c3ccccc3)N=C(N)N3NC([C@H](O)c4ncccc4F)=NC23)ccc1=O
InChIInChI=1S/C23H20FN7O2/c1-30-12-14(9-10-16(30)32)17-18(13-6-3-2-4-7-13)27-23(25)31-22(17)28-21(29-31)20(33)19-15(24)8-5-11-26-19/h2-12,20,22,33H,1H3,(H2,25,27)(H,28,29)/t20-,22?/m1/s1
InChIKeyZEUWKBMTLVGKFP-PSDZMVHGSA-N
XLogP1.39
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (CID 166703284) is 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is Cn1cc(C2=C(c3ccccc3)N=C(N)N3NC([C@H](O)c4ncccc4F)=NC23)ccc1=O.
What is the InChIKey of 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The InChIKey is ZEUWKBMTLVGKFP-PSDZMVHGSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-30-12-14(9-10-16(30)32)17-18(13-6-3-2-4-7-13)27-23(25)31-22(17)28-21(29-31)20(33)19-15(24)8-5-11-26-19/h2-12,20,22,33H,1H3,(H2,25,27)(H,28,29)/t20-,22?/m1/s1.
What are the key properties of 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one has a molecular weight of 445.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166703284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).