[4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate

C31H31F2N6O8P — CID 170024458

About [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate

[4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 170024458) has the molecular formula C31H31F2N6O8P and a molecular weight of 684.59 g/mol. Its IUPAC name is [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 170024458
• Molecular Formula: C31H31F2N6O8P
• Molecular Weight: 684.59 g/mol
• Exact Mass: 684.19
• IUPAC Name: [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
• SMILES: Cc1nn(COP(=O)(O)O)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cn1
• InChI: InChI=1S/C31H31F2N6O8P/c1-15-25(16(2)39(37-15)14-47-48(42,43)44)23-6-5-18(11-34-23)35-30(41)28(36-29(40)20-12-46-38-27(20)17-3-4-17)26-19-9-21(32)22(33)10-24(19)45-13-31(26)7-8-31/h5-6,9-12,17,26,28H,3-4,7-8,13-14H2,1-2H3,(H,35,41)(H,36,40)(H2,42,43,44)/t26?,28-/m0/s1
• InChIKey: IGNWJGZHCNFWLQ-RXBHZZDJSA-N
• XLogP: 4.47
• TPSA: 190.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate (CID 170024458) is [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate is Cc1nn(COP(=O)(O)O)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cn1.

What is the InChIKey of [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is IGNWJGZHCNFWLQ-RXBHZZDJSA-N. The full InChI is InChI=1S/C31H31F2N6O8P/c1-15-25(16(2)39(37-15)14-47-48(42,43)44)23-6-5-18(11-34-23)35-30(41)28(36-29(40)20-12-46-38-27(20)17-3-4-17)26-19-9-21(32)22(33)10-24(19)45-13-31(26)7-8-31/h5-6,9-12,17,26,28H,3-4,7-8,13-14H2,1-2H3,(H,35,41)(H,36,40)(H2,42,43,44)/t26?,28-/m0/s1.

What are the key properties of [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

[4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 684.59 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[(2S)-2-[(3-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170024458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).