7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine

C23H20BF6N7O2 — CID 123641622

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine
SMILESCC1(C)OB(c2cc(Nc3nccc(C(F)(F)F)n3)cc3cnn(-c4nccc(C(F)(F)F)n4)c23)OC1(C)C
InChIInChI=1S/C23H20BF6N7O2/c1-20(2)21(3,4)39-24(38-20)14-10-13(34-18-31-7-5-15(35-18)22(25,26)27)9-12-11-33-37(17(12)14)19-32-8-6-16(36-19)23(28,29)30/h5-11H,1-4H3,(H,31,34,35)
InChIKeyMVGWTLRVAUEWJU-UHFFFAOYSA-N
MW551.26 g/mol
LogP4.69
Rot. Bonds4

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine (PubChem CID 123641622) has the molecular formula C23H20BF6N7O2 and a molecular weight of 551.26 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine
PubChem CID123641622
Molecular FormulaC23H20BF6N7O2
Molecular Weight551.26 g/mol
Exact Mass551.17
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine
SMILESCC1(C)OB(c2cc(Nc3nccc(C(F)(F)F)n3)cc3cnn(-c4nccc(C(F)(F)F)n4)c23)OC1(C)C
InChIInChI=1S/C23H20BF6N7O2/c1-20(2)21(3,4)39-24(38-20)14-10-13(34-18-31-7-5-15(35-18)22(25,26)27)9-12-11-33-37(17(12)14)19-32-8-6-16(36-19)23(28,29)30/h5-11H,1-4H3,(H,31,34,35)
InChIKeyMVGWTLRVAUEWJU-UHFFFAOYSA-N
XLogP4.69
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.26
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine (CID 123641622) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine is CC1(C)OB(c2cc(Nc3nccc(C(F)(F)F)n3)cc3cnn(-c4nccc(C(F)(F)F)n4)c23)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine?
The InChIKey is MVGWTLRVAUEWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BF6N7O2/c1-20(2)21(3,4)39-24(38-20)14-10-13(34-18-31-7-5-15(35-18)22(25,26)27)9-12-11-33-37(17(12)14)19-32-8-6-16(36-19)23(28,29)30/h5-11H,1-4H3,(H,31,34,35).
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine has a molecular weight of 551.26 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N,1-bis[4-(trifluoromethyl)pyrimidin-2-yl]indazol-5-amine is sourced from PubChem (CID 123641622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).