1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide

C25H30FN5O3S — CID 16665680

IUPAC1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C25H30FN5O3S/c1-16(29-35(32,33)24-17(2)28-31(18(24)3)25(4,5)6)15-34-23-9-7-8-22-21(23)14-27-30(22)20-12-10-19(26)11-13-20/h7-14,16,29H,15H2,1-6H3/t16-/m0/s1
InChIKeyWQPSOGVLWGEZAH-INIZCTEOSA-N
MW499.61 g/mol
LogP4.48
Rot. Bonds7

About 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide

1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 16665680) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID16665680
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC Name1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C25H30FN5O3S/c1-16(29-35(32,33)24-17(2)28-31(18(24)3)25(4,5)6)15-34-23-9-7-8-22-21(23)14-27-30(22)20-12-10-19(26)11-13-20/h7-14,16,29H,15H2,1-6H3/t16-/m0/s1
InChIKeyWQPSOGVLWGEZAH-INIZCTEOSA-N
XLogP4.48
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide (CID 16665680) is 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is WQPSOGVLWGEZAH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-16(29-35(32,33)24-17(2)28-31(18(24)3)25(4,5)6)15-34-23-9-7-8-22-21(23)14-27-30(22)20-12-10-19(26)11-13-20/h7-14,16,29H,15H2,1-6H3/t16-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide?
1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 499.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 16665680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).