(2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid

C26H18F2N6O3 — CID 90445778

IUPAC(2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C26H18F2N6O3/c27-17-7-3-1-6-16(17)14-33-22(19-9-10-37-32-19)12-20(31-33)24-29-13-18(28)25(30-24)34-21-8-4-2-5-15(21)11-23(34)26(35)36/h1-10,12-13,23H,11,14H2,(H,35,36)/t23-/m0/s1
InChIKeyVBLQQLJLLXQARK-QHCPKHFHSA-N
MW500.47 g/mol
LogP4.47
Rot. Bonds6

About (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 90445778) has the molecular formula C26H18F2N6O3 and a molecular weight of 500.47 g/mol. Its IUPAC name is (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID90445778
Molecular FormulaC26H18F2N6O3
Molecular Weight500.47 g/mol
Exact Mass500.14
IUPAC Name(2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C26H18F2N6O3/c27-17-7-3-1-6-16(17)14-33-22(19-9-10-37-32-19)12-20(31-33)24-29-13-18(28)25(30-24)34-21-8-4-2-5-15(21)11-23(34)26(35)36/h1-10,12-13,23H,11,14H2,(H,35,36)/t23-/m0/s1
InChIKeyVBLQQLJLLXQARK-QHCPKHFHSA-N
XLogP4.47
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid (CID 90445778) is (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is VBLQQLJLLXQARK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H18F2N6O3/c27-17-7-3-1-6-16(17)14-33-22(19-9-10-37-32-19)12-20(31-33)24-29-13-18(28)25(30-24)34-21-8-4-2-5-15(21)11-23(34)26(35)36/h1-10,12-13,23H,11,14H2,(H,35,36)/t23-/m0/s1.
What are the key properties of (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 500.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 90445778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).