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

C22H18F2N6O4 — CID 90445814

IUPAC(3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H18F2N6O4/c23-14-4-2-1-3-13(14)11-30-18(16-5-7-34-28-16)9-17(27-30)20-25-10-15(24)21(26-20)29-6-8-33-12-19(29)22(31)32/h1-5,7,9-10,19H,6,8,11-12H2,(H,31,32)/t19-/m1/s1
InChIKeyCNLCVTZJBLJWAL-LJQANCHMSA-N
MW468.42 g/mol
LogP2.61
Rot. Bonds6

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

(3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid (PubChem CID 90445814) has the molecular formula C22H18F2N6O4 and a molecular weight of 468.42 g/mol. Its IUPAC name is (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid
PubChem CID90445814
Molecular FormulaC22H18F2N6O4
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name(3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1COCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H18F2N6O4/c23-14-4-2-1-3-13(14)11-30-18(16-5-7-34-28-16)9-17(27-30)20-25-10-15(24)21(26-20)29-6-8-33-12-19(29)22(31)32/h1-5,7,9-10,19H,6,8,11-12H2,(H,31,32)/t19-/m1/s1
InChIKeyCNLCVTZJBLJWAL-LJQANCHMSA-N
XLogP2.61
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid (CID 90445814) is (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid is O=C(O)[C@H]1COCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid?
The InChIKey is CNLCVTZJBLJWAL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18F2N6O4/c23-14-4-2-1-3-13(14)11-30-18(16-5-7-34-28-16)9-17(27-30)20-25-10-15(24)21(26-20)29-6-8-33-12-19(29)22(31)32/h1-5,7,9-10,19H,6,8,11-12H2,(H,31,32)/t19-/m1/s1.
What are the key properties of (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid?
(3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid has a molecular weight of 468.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine-3-carboxylic acid is sourced from PubChem (CID 90445814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).