N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C25H29FN4O3S — CID 58242829

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C25H29FN4O3S/c1-5-29(34(31,32)24-16(2)28-33-17(24)3)15-20-7-6-19-12-23-18(13-25(19,20)4)14-27-30(23)22-10-8-21(26)9-11-22/h8-12,14,20H,5-7,13,15H2,1-4H3/t20-,25+/m1/s1
InChIKeyBWAURUGQNSCSEM-NLFFAJNJSA-N
MW484.60 g/mol
LogP4.68
Rot. Bonds6

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 58242829) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID58242829
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C25H29FN4O3S/c1-5-29(34(31,32)24-16(2)28-33-17(24)3)15-20-7-6-19-12-23-18(13-25(19,20)4)14-27-30(23)22-10-8-21(26)9-11-22/h8-12,14,20H,5-7,13,15H2,1-4H3/t20-,25+/m1/s1
InChIKeyBWAURUGQNSCSEM-NLFFAJNJSA-N
XLogP4.68
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide with MolForge

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Related Compounds

4''-Pyrazol-1-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide
CID 22103787
5-methyl-N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-phenylpyrazole-4-sulfonamide
CID 2738186
3,5-dimethyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 56902977
3,5-dimethyl-N-((2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)methyl)isoxazole-4-sulfonamide
CID 122245923
3,5-dimethyl-N-{[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]methyl}-1,2-oxazole-4-sulfonamide
CID 137966671
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(4-fluorobenzyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 19916034
4-[(8-Fluoro-4-methyl-1,4-dihydropyrazolo[4,5-c]quinolin-5-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 24865988
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyanomethyl)-5-methyl-1,2-oxazole-4-sulfonamide
CID 44217405
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-sulfonamide
CID 44218514
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44218966
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-(cyclopropylmethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 44219592
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58242833

Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 58242829) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide is CCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is BWAURUGQNSCSEM-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-5-29(34(31,32)24-16(2)28-33-17(24)3)15-20-7-6-19-12-23-18(13-25(19,20)4)14-27-30(23)22-10-8-21(26)9-11-22/h8-12,14,20H,5-7,13,15H2,1-4H3/t20-,25+/m1/s1.
What are the key properties of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 484.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 58242829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).