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

C23H22F2N6O3 — CID 90446466

IUPAC(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)c1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C23H22F2N6O3/c1-13(2)19(23(32)33)30(3)21-16(25)11-27-20(28-21)17-10-18(22-26-8-9-34-22)31(29-17)12-14-6-4-5-7-15(14)24/h4-11,13,19H,12H2,1-3H3,(H,32,33)/t19-/m0/s1
InChIKeyJIJOVFYPXDZWKE-IBGZPJMESA-N
MW468.46 g/mol
LogP3.87
Rot. Bonds8

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

(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid (PubChem CID 90446466) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid
PubChem CID90446466
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)c1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C23H22F2N6O3/c1-13(2)19(23(32)33)30(3)21-16(25)11-27-20(28-21)17-10-18(22-26-8-9-34-22)31(29-17)12-14-6-4-5-7-15(14)24/h4-11,13,19H,12H2,1-3H3,(H,32,33)/t19-/m0/s1
InChIKeyJIJOVFYPXDZWKE-IBGZPJMESA-N
XLogP3.87
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid (CID 90446466) is (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)c1nc(-c2cc(-c3ncco3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid?
The InChIKey is JIJOVFYPXDZWKE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-13(2)19(23(32)33)30(3)21-16(25)11-27-20(28-21)17-10-18(22-26-8-9-34-22)31(29-17)12-14-6-4-5-7-15(14)24/h4-11,13,19H,12H2,1-3H3,(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid?
(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid has a molecular weight of 468.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 90446466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).