(2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide

C22H21F2N7O2 — CID 90446276

IUPAC(2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(N)=O
InChIInChI=1S/C22H21F2N7O2/c1-12(2)19(20(25)32)27-21-15(24)10-26-22(28-21)17-9-18(16-7-8-33-30-16)31(29-17)11-13-5-3-4-6-14(13)23/h3-10,12,19H,11H2,1-2H3,(H2,25,32)(H,26,27,28)/t19-/m1/s1
InChIKeyPSPXVGGRYZTHLQ-LJQANCHMSA-N
MW453.45 g/mol
LogP3.24
Rot. Bonds8

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

(2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide (PubChem CID 90446276) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide
PubChem CID90446276
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name(2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(N)=O
InChIInChI=1S/C22H21F2N7O2/c1-12(2)19(20(25)32)27-21-15(24)10-26-22(28-21)17-9-18(16-7-8-33-30-16)31(29-17)11-13-5-3-4-6-14(13)23/h3-10,12,19H,11H2,1-2H3,(H2,25,32)(H,26,27,28)/t19-/m1/s1
InChIKeyPSPXVGGRYZTHLQ-LJQANCHMSA-N
XLogP3.24
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide (CID 90446276) is (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide is CC(C)[C@@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(N)=O.
What is the InChIKey of (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide?
The InChIKey is PSPXVGGRYZTHLQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-12(2)19(20(25)32)27-21-15(24)10-26-22(28-21)17-9-18(16-7-8-33-30-16)31(29-17)11-13-5-3-4-6-14(13)23/h3-10,12,19H,11H2,1-2H3,(H2,25,32)(H,26,27,28)/t19-/m1/s1.
What are the key properties of (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide?
(2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide has a molecular weight of 453.45 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 90446276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).