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

C24H22F2N6O3 — CID 86269376

IUPAC(2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C24H22F2N6O3/c1-14-16(24(33)34)6-4-9-31(14)23-18(26)12-27-22(28-23)20-11-21(19-8-10-35-30-19)32(29-20)13-15-5-2-3-7-17(15)25/h2-3,5,7-8,10-12,14,16H,4,6,9,13H2,1H3,(H,33,34)/t14-,16-/m1/s1
InChIKeyUYUYOEYXGDMDBE-GDBMZVCRSA-N
MW480.48 g/mol
LogP4.01
Rot. Bonds6

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

(2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 86269376) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid
PubChem CID86269376
Molecular FormulaC24H22F2N6O3
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Name(2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C24H22F2N6O3/c1-14-16(24(33)34)6-4-9-31(14)23-18(26)12-27-22(28-23)20-11-21(19-8-10-35-30-19)32(29-20)13-15-5-2-3-7-17(15)25/h2-3,5,7-8,10-12,14,16H,4,6,9,13H2,1H3,(H,33,34)/t14-,16-/m1/s1
InChIKeyUYUYOEYXGDMDBE-GDBMZVCRSA-N
XLogP4.01
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid (CID 86269376) is (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is UYUYOEYXGDMDBE-GDBMZVCRSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c1-14-16(24(33)34)6-4-9-31(14)23-18(26)12-27-22(28-23)20-11-21(19-8-10-35-30-19)32(29-20)13-15-5-2-3-7-17(15)25/h2-3,5,7-8,10-12,14,16H,4,6,9,13H2,1H3,(H,33,34)/t14-,16-/m1/s1.
What are the key properties of (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 480.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 86269376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).