N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid

C28H29F4N3O3 — CID 178012079

IUPACN-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid
SMILESCCC(C)(C)N(c1ccc(F)c(OC(F)F)c1)c1cc2cn[nH]c2c(F)c1C.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H21F4N3O.C8H8O2/c1-5-20(3,4)27(13-6-7-14(21)16(9-13)28-19(23)24)15-8-12-10-25-26-18(12)17(22)11(15)2;1-6-2-4-7(5-3-6)8(9)10/h6-10,19H,5H2,1-4H3,(H,25,26);2-5H,1H3,(H,9,10)
InChIKeyFZLNKMNWIDEWEL-UHFFFAOYSA-N
MW531.55 g/mol
LogP7.77
Rot. Bonds7

About N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid

N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid (PubChem CID 178012079) has the molecular formula C28H29F4N3O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid
PubChem CID178012079
Molecular FormulaC28H29F4N3O3
Molecular Weight531.55 g/mol
Exact Mass531.21
IUPAC NameN-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid
SMILESCCC(C)(C)N(c1ccc(F)c(OC(F)F)c1)c1cc2cn[nH]c2c(F)c1C.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H21F4N3O.C8H8O2/c1-5-20(3,4)27(13-6-7-14(21)16(9-13)28-19(23)24)15-8-12-10-25-26-18(12)17(22)11(15)2;1-6-2-4-7(5-3-6)8(9)10/h6-10,19H,5H2,1-4H3,(H,25,26);2-5H,1H3,(H,9,10)
InChIKeyFZLNKMNWIDEWEL-UHFFFAOYSA-N
XLogP7.77
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid?
The IUPAC name of N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid (CID 178012079) is N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid?
The canonical SMILES for N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid is CCC(C)(C)N(c1ccc(F)c(OC(F)F)c1)c1cc2cn[nH]c2c(F)c1C.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid?
The InChIKey is FZLNKMNWIDEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O.C8H8O2/c1-5-20(3,4)27(13-6-7-14(21)16(9-13)28-19(23)24)15-8-12-10-25-26-18(12)17(22)11(15)2;1-6-2-4-7(5-3-6)8(9)10/h6-10,19H,5H2,1-4H3,(H,25,26);2-5H,1H3,(H,9,10).
What are the key properties of N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid?
N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid has a molecular weight of 531.55 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-fluorophenyl]-7-fluoro-6-methyl-N-(2-methylbutan-2-yl)-1H-indazol-5-amine;4-methylbenzoic acid is sourced from PubChem (CID 178012079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).