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

C31H34F2N7O7P — CID 170024440

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

[4-[5-[[(2S)-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 170024440) has the molecular formula C31H34F2N7O7P and a molecular weight of 685.63 g/mol. Its IUPAC name is [4-[5-[[(2S)-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[5-[[(2S)-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 170024440
• Molecular Formula: C31H34F2N7O7P
• Molecular Weight: 685.63 g/mol
• Exact Mass: 685.22
• IUPAC Name: [4-[5-[[(2S)-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]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)c2ccnn2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cn1
• InChI: InChI=1S/C31H34F2N7O7P/c1-16(2)40-24(7-10-35-40)29(41)37-28(27-20-11-21(32)22(33)12-25(20)46-14-31(27)8-9-31)30(42)36-19-5-6-23(34-13-19)26-17(3)38-39(18(26)4)15-47-48(43,44)45/h5-7,10-13,16,27-28H,8-9,14-15H2,1-4H3,(H,36,42)(H,37,41)(H2,43,44,45)/t27?,28-/m0/s1
• InChIKey: XNPMCIBGMNCDJY-CPRJBALCSA-N
• XLogP: 4.38
• TPSA: 182.72 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	685.63
LogP ≤ 5	4.38
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-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [4-[5-[[(2S)-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate (CID 170024440) is [4-[5-[[(2S)-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate.

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

The canonical SMILES for [4-[5-[[(2S)-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]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)c2ccnn2C(C)C)C2c3cc(F)c(F)cc3OCC23CC3)cn1.

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

The InChIKey is XNPMCIBGMNCDJY-CPRJBALCSA-N. The full InChI is InChI=1S/C31H34F2N7O7P/c1-16(2)40-24(7-10-35-40)29(41)37-28(27-20-11-21(32)22(33)12-25(20)46-14-31(27)8-9-31)30(42)36-19-5-6-23(34-13-19)26-17(3)38-39(18(26)4)15-47-48(43,44)45/h5-7,10-13,16,27-28H,8-9,14-15H2,1-4H3,(H,36,42)(H,37,41)(H2,43,44,45)/t27?,28-/m0/s1.

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

[4-[5-[[(2S)-2-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 685.63 g/mol, XLogP of 4.38, 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-(6,7-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-2-pyridinyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170024440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).