N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide

C26H32FN5O3S — CID 16665683

IUPACN-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide
SMILESCCC(CC)n1nc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3c2cnn3-c2ccc(F)cc2)c1C
InChIInChI=1S/C26H32FN5O3S/c1-6-21(7-2)31-19(5)26(18(4)29-31)36(33,34)30-17(3)16-35-25-10-8-9-24-23(25)15-28-32(24)22-13-11-20(27)12-14-22/h8-15,17,21,30H,6-7,16H2,1-5H3/t17-/m0/s1
InChIKeyVVECGQXCJUMXRZ-KRWDZBQOSA-N
MW513.64 g/mol
LogP5.08
Rot. Bonds10

About N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide

N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide (PubChem CID 16665683) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide
PubChem CID16665683
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC NameN-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide
SMILESCCC(CC)n1nc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3c2cnn3-c2ccc(F)cc2)c1C
InChIInChI=1S/C26H32FN5O3S/c1-6-21(7-2)31-19(5)26(18(4)29-31)36(33,34)30-17(3)16-35-25-10-8-9-24-23(25)15-28-32(24)22-13-11-20(27)12-14-22/h8-15,17,21,30H,6-7,16H2,1-5H3/t17-/m0/s1
InChIKeyVVECGQXCJUMXRZ-KRWDZBQOSA-N
XLogP5.08
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide (CID 16665683) is N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide is CCC(CC)n1nc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3c2cnn3-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide?
The InChIKey is VVECGQXCJUMXRZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-6-21(7-2)31-19(5)26(18(4)29-31)36(33,34)30-17(3)16-35-25-10-8-9-24-23(25)15-28-32(24)22-13-11-20(27)12-14-22/h8-15,17,21,30H,6-7,16H2,1-5H3/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide?
N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide has a molecular weight of 513.64 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-pentan-3-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 16665683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).