1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine

C20H22F2N4 — CID 68932693

IUPAC1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(N)CNc1cc2c(C=Cc3ccc(F)cc3)n[nH]c2cc1F
InChIInChI=1S/C20H22F2N4/c1-12(2)17(23)11-24-20-9-15-18(25-26-19(15)10-16(20)22)8-5-13-3-6-14(21)7-4-13/h3-10,12,17,24H,11,23H2,1-2H3,(H,25,26)
InChIKeyCUHOEYXUXYRECP-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.41
Rot. Bonds6

About 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine

1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine (PubChem CID 68932693) has the molecular formula C20H22F2N4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine
PubChem CID68932693
Molecular FormulaC20H22F2N4
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(N)CNc1cc2c(C=Cc3ccc(F)cc3)n[nH]c2cc1F
InChIInChI=1S/C20H22F2N4/c1-12(2)17(23)11-24-20-9-15-18(25-26-19(15)10-16(20)22)8-5-13-3-6-14(21)7-4-13/h3-10,12,17,24H,11,23H2,1-2H3,(H,25,26)
InChIKeyCUHOEYXUXYRECP-UHFFFAOYSA-N
XLogP4.41
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine (CID 68932693) is 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine is CC(C)C(N)CNc1cc2c(C=Cc3ccc(F)cc3)n[nH]c2cc1F.
What is the InChIKey of 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine?
The InChIKey is CUHOEYXUXYRECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4/c1-12(2)17(23)11-24-20-9-15-18(25-26-19(15)10-16(20)22)8-5-13-3-6-14(21)7-4-13/h3-10,12,17,24H,11,23H2,1-2H3,(H,25,26).
What are the key properties of 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine?
1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine has a molecular weight of 356.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 68932693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).