4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile

C52H54BF6IN8O8 — CID 167617518

IUPAC4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc2c(I)cnn2c1.COc1cc(-c2cnn3cc(C(C)(C)C#N)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C23H21F3N4O3.C18H23BF3NO5.C11H10IN3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24;1-17(2)18(3,4)28-19(27-17)9-6-12(25-5)14(13(7-9)26-16(21)22)15(24)23-11-8-10(11)20;1-11(2,7-13)8-3-4-10-9(12)5-14-15(10)6-8/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31);6-7,10-11,16H,8H2,1-5H3,(H,23,24);3-6H,1-2H3/t15-,16+;10-,11+;/m00./s1
InChIKeyLYNOLQHXWXZNPL-JFBPTNRXSA-N
MW1170.76 g/mol
LogP9.43
Rot. Bonds14

About 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile

4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile (PubChem CID 167617518) has the molecular formula C52H54BF6IN8O8 and a molecular weight of 1170.76 g/mol. Its IUPAC name is 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile
PubChem CID167617518
Molecular FormulaC52H54BF6IN8O8
Molecular Weight1170.76 g/mol
Exact Mass1170.31
IUPAC Name4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc2c(I)cnn2c1.COc1cc(-c2cnn3cc(C(C)(C)C#N)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C23H21F3N4O3.C18H23BF3NO5.C11H10IN3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24;1-17(2)18(3,4)28-19(27-17)9-6-12(25-5)14(13(7-9)26-16(21)22)15(24)23-11-8-10(11)20;1-11(2,7-13)8-3-4-10-9(12)5-14-15(10)6-8/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31);6-7,10-11,16H,8H2,1-5H3,(H,23,24);3-6H,1-2H3/t15-,16+;10-,11+;/m00./s1
InChIKeyLYNOLQHXWXZNPL-JFBPTNRXSA-N
XLogP9.43
TPSA195.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.76
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile?
The IUPAC name of 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile (CID 167617518) is 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile.
What is the SMILES notation for 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile?
The canonical SMILES for 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile is CC(C)(C#N)c1ccc2c(I)cnn2c1.COc1cc(-c2cnn3cc(C(C)(C)C#N)ccc23)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.
What is the InChIKey of 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile?
The InChIKey is LYNOLQHXWXZNPL-JFBPTNRXSA-N. The full InChI is InChI=1S/C23H21F3N4O3.C18H23BF3NO5.C11H10IN3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24;1-17(2)18(3,4)28-19(27-17)9-6-12(25-5)14(13(7-9)26-16(21)22)15(24)23-11-8-10(11)20;1-11(2,7-13)8-3-4-10-9(12)5-14-15(10)6-8/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31);6-7,10-11,16H,8H2,1-5H3,(H,23,24);3-6H,1-2H3/t15-,16+;10-,11+;/m00./s1.
What are the key properties of 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile?
4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile has a molecular weight of 1170.76 g/mol, XLogP of 9.43, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxybenzamide;2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropanenitrile is sourced from PubChem (CID 167617518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).