1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole

C27H27FN4 — CID 171631443

IUPAC1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole
SMILESCC(C)c1nn(Cc2ccc(F)c(CC(C)c3[nH]nc4ccccc34)c2)c2ccccc12
InChIInChI=1S/C27H27FN4/c1-17(2)26-22-9-5-7-11-25(22)32(31-26)16-19-12-13-23(28)20(15-19)14-18(3)27-21-8-4-6-10-24(21)29-30-27/h4-13,15,17-18H,14,16H2,1-3H3,(H,29,30)
InChIKeyDJAYCPZQGJWKHT-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.57
Rot. Bonds6

About 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole

1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole (PubChem CID 171631443) has the molecular formula C27H27FN4 and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole.

Molecular Properties

Compound Name1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole
PubChem CID171631443
Molecular FormulaC27H27FN4
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC Name1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole
SMILESCC(C)c1nn(Cc2ccc(F)c(CC(C)c3[nH]nc4ccccc34)c2)c2ccccc12
InChIInChI=1S/C27H27FN4/c1-17(2)26-22-9-5-7-11-25(22)32(31-26)16-19-12-13-23(28)20(15-19)14-18(3)27-21-8-4-6-10-24(21)29-30-27/h4-13,15,17-18H,14,16H2,1-3H3,(H,29,30)
InChIKeyDJAYCPZQGJWKHT-UHFFFAOYSA-N
XLogP6.57
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole?
The IUPAC name of 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole (CID 171631443) is 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole.
What is the SMILES notation for 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole?
The canonical SMILES for 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole is CC(C)c1nn(Cc2ccc(F)c(CC(C)c3[nH]nc4ccccc34)c2)c2ccccc12.
What is the InChIKey of 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole?
The InChIKey is DJAYCPZQGJWKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4/c1-17(2)26-22-9-5-7-11-25(22)32(31-26)16-19-12-13-23(28)20(15-19)14-18(3)27-21-8-4-6-10-24(21)29-30-27/h4-13,15,17-18H,14,16H2,1-3H3,(H,29,30).
What are the key properties of 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole?
1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole has a molecular weight of 426.54 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-[2-(2H-indazol-3-yl)propyl]phenyl]methyl]-3-propan-2-ylindazole is sourced from PubChem (CID 171631443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).