2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid

C23H20F2N6O3 — CID 90445836

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

2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid (PubChem CID 90445836) has the molecular formula C23H20F2N6O3 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid
• PubChem CID: 90445836
• Molecular Formula: C23H20F2N6O3
• Molecular Weight: 466.45 g/mol
• Exact Mass: 466.16
• IUPAC Name: 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid
• SMILES: O=C(O)CN(CC1CC1)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C23H20F2N6O3/c24-16-4-2-1-3-15(16)12-31-20(18-7-8-34-29-18)9-19(28-31)22-26-10-17(25)23(27-22)30(13-21(32)33)11-14-5-6-14/h1-4,7-10,14H,5-6,11-13H2,(H,32,33)
• InChIKey: STTDAYICOQUUDW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 110.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.45
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid?

The IUPAC name of 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid (CID 90445836) is 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid?

The canonical SMILES for 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid is O=C(O)CN(CC1CC1)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

What is the InChIKey of 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid?

The InChIKey is STTDAYICOQUUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3/c24-16-4-2-1-3-15(16)12-31-20(18-7-8-34-29-18)9-19(28-31)22-26-10-17(25)23(27-22)30(13-21(32)33)11-14-5-6-14/h1-4,7-10,14H,5-6,11-13H2,(H,32,33).

What are the key properties of 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid?

2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid has a molecular weight of 466.45 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid is sourced from PubChem (CID 90445836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).