N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide

C27H28F4N4O2S — CID 58242885

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccncc1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C27H28F4N4O2S/c1-26-15-20-16-33-35(24-6-4-23(28)5-7-24)25(20)14-21(26)2-3-22(26)17-34(38(36,37)18-27(29,30)31)13-10-19-8-11-32-12-9-19/h4-9,11-12,14,16,22H,2-3,10,13,15,17-18H2,1H3/t22-,26+/m1/s1
InChIKeyZSADQJQNZTUVEV-GJZUVCINSA-N
MW548.61 g/mol
LogP5.20
Rot. Bonds8

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide (PubChem CID 58242885) has the molecular formula C27H28F4N4O2S and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide
PubChem CID58242885
Molecular FormulaC27H28F4N4O2S
Molecular Weight548.61 g/mol
Exact Mass548.19
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccncc1)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C27H28F4N4O2S/c1-26-15-20-16-33-35(24-6-4-23(28)5-7-24)25(20)14-21(26)2-3-22(26)17-34(38(36,37)18-27(29,30)31)13-10-19-8-11-32-12-9-19/h4-9,11-12,14,16,22H,2-3,10,13,15,17-18H2,1H3/t22-,26+/m1/s1
InChIKeyZSADQJQNZTUVEV-GJZUVCINSA-N
XLogP5.20
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide with MolForge

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Related Compounds

6-[(6-Tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11497883
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-methylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11547009
6-Butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11569557
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11656415
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454504
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N-ethylethanamine
CID 44454565
1-[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 44454566
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 44454870
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454938
(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454942

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]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide (CID 58242885) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccncc1)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide?
The InChIKey is ZSADQJQNZTUVEV-GJZUVCINSA-N. The full InChI is InChI=1S/C27H28F4N4O2S/c1-26-15-20-16-33-35(24-6-4-23(28)5-7-24)25(20)14-21(26)2-3-22(26)17-34(38(36,37)18-27(29,30)31)13-10-19-8-11-32-12-9-19/h4-9,11-12,14,16,22H,2-3,10,13,15,17-18H2,1H3/t22-,26+/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]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide has a molecular weight of 548.61 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2,2,2-trifluoro-N-(2-pyridin-4-ylethyl)ethanesulfonamide is sourced from PubChem (CID 58242885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).