N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C25H29FN4O4S — CID 67197783

IUPACN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(CCO)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C25H29FN4O4S/c1-15-22-13-27-30(21-8-6-20(26)7-9-21)23(22)12-18-4-5-19(24(15)18)14-29(10-11-31)35(32,33)25-16(2)28-34-17(25)3/h6-9,13,15,19,31H,4-5,10-12,14H2,1-3H3/t15-,19+/m0/s1
InChIKeySYQCLENVBDBIDX-HNAYVOBHSA-N
MW500.60 g/mol
LogP3.67
Rot. Bonds7

About N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 67197783) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID67197783
Molecular FormulaC25H29FN4O4S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC NameN-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(CCO)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C25H29FN4O4S/c1-15-22-13-27-30(21-8-6-20(26)7-9-21)23(22)12-18-4-5-19(24(15)18)14-29(10-11-31)35(32,33)25-16(2)28-34-17(25)3/h6-9,13,15,19,31H,4-5,10-12,14H2,1-3H3/t15-,19+/m0/s1
InChIKeySYQCLENVBDBIDX-HNAYVOBHSA-N
XLogP3.67
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 67197783) is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(CCO)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.
What is the InChIKey of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is SYQCLENVBDBIDX-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-15-22-13-27-30(21-8-6-20(26)7-9-21)23(22)12-18-4-5-19(24(15)18)14-29(10-11-31)35(32,33)25-16(2)28-34-17(25)3/h6-9,13,15,19,31H,4-5,10-12,14H2,1-3H3/t15-,19+/m0/s1.
What are the key properties of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 500.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 67197783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).