7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole

C22H22Cl2F2N4 — CID 170282208

IUPAC7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole
SMILESCC(C)(C)c1c(F)c(Cl)c(CC(C)(C)c2cc(Cl)cc3c(F)[nH]nc23)c2cn[nH]c12
InChIInChI=1S/C22H22Cl2F2N4/c1-21(2,3)15-17(25)16(24)12(13-9-27-28-19(13)15)8-22(4,5)14-7-10(23)6-11-18(14)29-30-20(11)26/h6-7,9H,8H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyRCWSHTSUYSXKMJ-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.84
Rot. Bonds3

About 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole

7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole (PubChem CID 170282208) has the molecular formula C22H22Cl2F2N4 and a molecular weight of 451.35 g/mol. Its IUPAC name is 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole.

Molecular Properties

Compound Name7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole
PubChem CID170282208
Molecular FormulaC22H22Cl2F2N4
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole
SMILESCC(C)(C)c1c(F)c(Cl)c(CC(C)(C)c2cc(Cl)cc3c(F)[nH]nc23)c2cn[nH]c12
InChIInChI=1S/C22H22Cl2F2N4/c1-21(2,3)15-17(25)16(24)12(13-9-27-28-19(13)15)8-22(4,5)14-7-10(23)6-11-18(14)29-30-20(11)26/h6-7,9H,8H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyRCWSHTSUYSXKMJ-UHFFFAOYSA-N
XLogP6.84
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole?
The IUPAC name of 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole (CID 170282208) is 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole.
What is the SMILES notation for 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole?
The canonical SMILES for 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole is CC(C)(C)c1c(F)c(Cl)c(CC(C)(C)c2cc(Cl)cc3c(F)[nH]nc23)c2cn[nH]c12.
What is the InChIKey of 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole?
The InChIKey is RCWSHTSUYSXKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N4/c1-21(2,3)15-17(25)16(24)12(13-9-27-28-19(13)15)8-22(4,5)14-7-10(23)6-11-18(14)29-30-20(11)26/h6-7,9H,8H2,1-5H3,(H,27,28)(H,29,30).
What are the key properties of 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole?
7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole has a molecular weight of 451.35 g/mol, XLogP of 6.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole is sourced from PubChem (CID 170282208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).