(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

C21H16F4N8O2 — CID 56645938

IUPAC(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1C[C@@H](C(F)(F)F)OC1=O
InChIInChI=1S/C21H16F4N8O2/c22-12-6-2-1-4-10(12)8-33-19-11(5-3-7-28-19)14(31-33)18-29-16(26)15(17(27)30-18)32-9-13(21(23,24)25)35-20(32)34/h1-7,13H,8-9H2,(H4,26,27,29,30)/t13-/m0/s1
InChIKeyUZOAYOOSFZPFTB-ZDUSSCGKSA-N
MW488.41 g/mol
LogP3.13
Rot. Bonds4

About (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 56645938) has the molecular formula C21H16F4N8O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID56645938
Molecular FormulaC21H16F4N8O2
Molecular Weight488.41 g/mol
Exact Mass488.13
IUPAC Name(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1C[C@@H](C(F)(F)F)OC1=O
InChIInChI=1S/C21H16F4N8O2/c22-12-6-2-1-4-10(12)8-33-19-11(5-3-7-28-19)14(31-33)18-29-16(26)15(17(27)30-18)32-9-13(21(23,24)25)35-20(32)34/h1-7,13H,8-9H2,(H4,26,27,29,30)/t13-/m0/s1
InChIKeyUZOAYOOSFZPFTB-ZDUSSCGKSA-N
XLogP3.13
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 56645938) is (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1C[C@@H](C(F)(F)F)OC1=O.
What is the InChIKey of (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is UZOAYOOSFZPFTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F4N8O2/c22-12-6-2-1-4-10(12)8-33-19-11(5-3-7-28-19)14(31-33)18-29-16(26)15(17(27)30-18)32-9-13(21(23,24)25)35-20(32)34/h1-7,13H,8-9H2,(H4,26,27,29,30)/t13-/m0/s1.
What are the key properties of (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 488.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 56645938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).