(4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one

C23H15F2N7O2 — CID 50995018

IUPAC(4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2F)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1
InChIInChI=1S/C23H15F2N7O2/c24-17-4-2-1-3-14(17)19-11-34-23(33)32(19)20-7-8-31-22(29-20)16(10-28-31)13-5-6-15(18(25)9-13)21-26-12-27-30-21/h1-10,12,19H,11H2,(H,26,27,30)/t19-/m1/s1
InChIKeyLQVBWOWJRUSURM-LJQANCHMSA-N
MW459.42 g/mol
LogP4.16
Rot. Bonds4

About (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one

(4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 50995018) has the molecular formula C23H15F2N7O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
PubChem CID50995018
Molecular FormulaC23H15F2N7O2
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Name(4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccccc2F)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1
InChIInChI=1S/C23H15F2N7O2/c24-17-4-2-1-3-14(17)19-11-34-23(33)32(19)20-7-8-31-22(29-20)16(10-28-31)13-5-6-15(18(25)9-13)21-26-12-27-30-21/h1-10,12,19H,11H2,(H,26,27,30)/t19-/m1/s1
InChIKeyLQVBWOWJRUSURM-LJQANCHMSA-N
XLogP4.16
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one (CID 50995018) is (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccccc2F)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1.
What is the InChIKey of (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is LQVBWOWJRUSURM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H15F2N7O2/c24-17-4-2-1-3-14(17)19-11-34-23(33)32(19)20-7-8-31-22(29-20)16(10-28-31)13-5-6-15(18(25)9-13)21-26-12-27-30-21/h1-10,12,19H,11H2,(H,26,27,30)/t19-/m1/s1.
What are the key properties of (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
(4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 459.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluorophenyl)-3-[3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 50995018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).