2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate

C45H44F7N12O6P — CID 178139436

About 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate

2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate (PubChem CID 178139436) has the molecular formula C45H44F7N12O6P and a molecular weight of 1012.88 g/mol. Its IUPAC name is 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate.

Molecular Properties

• Compound Name: 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate
• PubChem CID: 178139436
• Molecular Formula: C45H44F7N12O6P
• Molecular Weight: 1012.88 g/mol
• Exact Mass: 1012.31
• IUPAC Name: 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate
• SMILES: C=CCOP(=O)(OCC=C)OC(C)(C)c1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(-c4nc5c(F)nn(C)c5cc4C#N)ccc(F)c3C2=O)cn1
• InChI: InChI=1S/C45H44F7N12O6P/c1-8-14-68-71(67,69-15-9-2)70-44(5,6)41-54-21-27(22-55-41)31-18-34(45(50,51)52)59-64(31)24-43(3,4)58-39(65)33(16-25-20-56-63(23-25)42(48)49)62-13-12-28-29(10-11-30(46)35(28)40(62)66)36-26(19-53)17-32-37(57-36)38(47)60-61(32)7/h8-11,17-18,20-23,33,42H,1-2,12-16,24H2,3-7H3,(H,58,65)/t33-/m1/s1
• InChIKey: YCOWKLACCPQYTP-MGBGTMOVSA-N
• XLogP: 8.02
• TPSA: 210.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.88
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate?

The IUPAC name of 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate (CID 178139436) is 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate.

What is the SMILES notation for 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate?

The canonical SMILES for 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate is C=CCOP(=O)(OCC=C)OC(C)(C)c1ncc(-c2cc(C(F)(F)F)nn2CC(C)(C)NC(=O)[C@@H](Cc2cnn(C(F)F)c2)N2CCc3c(-c4nc5c(F)nn(C)c5cc4C#N)ccc(F)c3C2=O)cn1.

What is the InChIKey of 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate?

The InChIKey is YCOWKLACCPQYTP-MGBGTMOVSA-N. The full InChI is InChI=1S/C45H44F7N12O6P/c1-8-14-68-71(67,69-15-9-2)70-44(5,6)41-54-21-27(22-55-41)31-18-34(45(50,51)52)59-64(31)24-43(3,4)58-39(65)33(16-25-20-56-63(23-25)42(48)49)62-13-12-28-29(10-11-30(46)35(28)40(62)66)36-26(19-53)17-32-37(57-36)38(47)60-61(32)7/h8-11,17-18,20-23,33,42H,1-2,12-16,24H2,3-7H3,(H,58,65)/t33-/m1/s1.

What are the key properties of 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate?

2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate has a molecular weight of 1012.88 g/mol, XLogP of 8.02, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[2-[[(2R)-2-[5-(6-cyano-3-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-[1-(difluoromethyl)pyrazol-4-yl]propanoyl]amino]-2-methylpropyl]-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-yl]propan-2-yl bis(prop-2-enyl) phosphate is sourced from PubChem (CID 178139436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).