3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide

C26H29BF2N8O3 — CID 153404741

IUPAC3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cn(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)nc2C(F)F)n1
InChIInChI=1S/C26H29BF2N8O3/c1-15(2)36-14-31-34-23(36)19-8-7-9-20(32-19)33-24(38)18-13-37(35-21(18)22(28)29)17-10-16(11-30-12-17)27-39-25(3,4)26(5,6)40-27/h7-15,22H,1-6H3,(H,32,33,38)
InChIKeyWBIOLYFCQYXASE-UHFFFAOYSA-N
MW550.38 g/mol
LogP3.99
Rot. Bonds7

About 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide

3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide (PubChem CID 153404741) has the molecular formula C26H29BF2N8O3 and a molecular weight of 550.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide
PubChem CID153404741
Molecular FormulaC26H29BF2N8O3
Molecular Weight550.38 g/mol
Exact Mass550.24
IUPAC Name3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cn(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)nc2C(F)F)n1
InChIInChI=1S/C26H29BF2N8O3/c1-15(2)36-14-31-34-23(36)19-8-7-9-20(32-19)33-24(38)18-13-37(35-21(18)22(28)29)17-10-16(11-30-12-17)27-39-25(3,4)26(5,6)40-27/h7-15,22H,1-6H3,(H,32,33,38)
InChIKeyWBIOLYFCQYXASE-UHFFFAOYSA-N
XLogP3.99
TPSA121.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide (CID 153404741) is 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cn(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)nc2C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is WBIOLYFCQYXASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BF2N8O3/c1-15(2)36-14-31-34-23(36)19-8-7-9-20(32-19)33-24(38)18-13-37(35-21(18)22(28)29)17-10-16(11-30-12-17)27-39-25(3,4)26(5,6)40-27/h7-15,22H,1-6H3,(H,32,33,38).
What are the key properties of 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 550.38 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 153404741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).