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

C28H22F2N6O3 — CID 123644963

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

1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 123644963) has the molecular formula C28H22F2N6O3 and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• PubChem CID: 123644963
• Molecular Formula: C28H22F2N6O3
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• SMILES: O=C(O)C1CCc2ccccc2C1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C28H22F2N6O3/c29-20-8-4-2-6-17(20)15-36-24(22-11-12-39-35-22)13-23(34-36)27-31-14-21(30)26(33-27)32-25-18-7-3-1-5-16(18)9-10-19(25)28(37)38/h1-8,11-14,19,25H,9-10,15H2,(H,37,38)(H,31,32,33)
• InChIKey: NDQVDMVEOJLWIP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 118.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 123644963) is 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

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

The canonical SMILES for 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is O=C(O)C1CCc2ccccc2C1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

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

The InChIKey is NDQVDMVEOJLWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O3/c29-20-8-4-2-6-17(20)15-36-24(22-11-12-39-35-22)13-23(34-36)27-31-14-21(30)26(33-27)32-25-18-7-3-1-5-16(18)9-10-19(25)28(37)38/h1-8,11-14,19,25H,9-10,15H2,(H,37,38)(H,31,32,33).

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

1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 528.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 123644963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).