N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide

C25H28FN5O4S — CID 16665682

IUPACN-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide
SMILESCc1nn([C@@H]2CCOC2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C25H28FN5O4S/c1-16(29-36(32,33)25-17(2)28-30(18(25)3)21-11-12-34-15-21)14-35-24-6-4-5-23-22(24)13-27-31(23)20-9-7-19(26)8-10-20/h4-10,13,16,21,29H,11-12,14-15H2,1-3H3/t16-,21+/m0/s1
InChIKeyIIXZOUZRKACCJK-HRAATJIYSA-N
MW513.60 g/mol
LogP3.69
Rot. Bonds8

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

N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide (PubChem CID 16665682) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide
PubChem CID16665682
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC NameN-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide
SMILESCc1nn([C@@H]2CCOC2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C25H28FN5O4S/c1-16(29-36(32,33)25-17(2)28-30(18(25)3)21-11-12-34-15-21)14-35-24-6-4-5-23-22(24)13-27-31(23)20-9-7-19(26)8-10-20/h4-10,13,16,21,29H,11-12,14-15H2,1-3H3/t16-,21+/m0/s1
InChIKeyIIXZOUZRKACCJK-HRAATJIYSA-N
XLogP3.69
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide (CID 16665682) is N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide is Cc1nn([C@@H]2CCOC2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide?
The InChIKey is IIXZOUZRKACCJK-HRAATJIYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-16(29-36(32,33)25-17(2)28-30(18(25)3)21-11-12-34-15-21)14-35-24-6-4-5-23-22(24)13-27-31(23)20-9-7-19(26)8-10-20/h4-10,13,16,21,29H,11-12,14-15H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide?
N-[(2S)-1-[1-(4-fluorophenyl)indazol-4-yl]oxypropan-2-yl]-3,5-dimethyl-1-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide has a molecular weight of 513.60 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3R)-oxolan-3-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 16665682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).