[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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate

C31H30F3N6O8P — CID 170024438

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]-3-fluoro-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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 170024438) has the molecular formula C31H30F3N6O8P and a molecular weight of 702.58 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]-3-fluoro-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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 170024438
• Molecular Formula: C31H30F3N6O8P
• Molecular Weight: 702.58 g/mol
• Exact Mass: 702.18
• 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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
• SMILES: Cc1nn(COP(=O)(O)O)c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1F
• InChI: InChI=1S/C31H30F3N6O8P/c1-14-24(15(2)40(38-14)13-48-49(43,44)45)27-22(34)7-17(10-35-27)36-30(42)28(37-29(41)19-11-47-39-26(19)16-3-4-16)25-18-8-20(32)21(33)9-23(18)46-12-31(25)5-6-31/h7-11,16,25,28H,3-6,12-13H2,1-2H3,(H,36,42)(H,37,41)(H2,43,44,45)/t25?,28-/m0/s1
• InChIKey: XBYHKGHYKHQXPQ-NMXAJACMSA-N
• XLogP: 4.60
• TPSA: 190.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.58
LogP ≤ 5	4.60
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]-3-fluoro-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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate (CID 170024438) 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]-3-fluoro-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]-3-fluoro-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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate is Cc1nn(COP(=O)(O)O)c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2conc2C2CC2)C2c3cc(F)c(F)cc3OCC23CC3)cc1F.

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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is XBYHKGHYKHQXPQ-NMXAJACMSA-N. The full InChI is InChI=1S/C31H30F3N6O8P/c1-14-24(15(2)40(38-14)13-48-49(43,44)45)27-22(34)7-17(10-35-27)36-30(42)28(37-29(41)19-11-47-39-26(19)16-3-4-16)25-18-8-20(32)21(33)9-23(18)46-12-31(25)5-6-31/h7-11,16,25,28H,3-6,12-13H2,1-2H3,(H,36,42)(H,37,41)(H2,43,44,45)/t25?,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]-3-fluoro-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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 702.58 g/mol, XLogP of 4.60, 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]-3-fluoro-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170024438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).