2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide

C25H28N4O3S — CID 52933069

IUPAC2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide
SMILESCC[C@]12Cc3cnn(-c4cccnc4)c3C=C1CC[C@@]2(O)CCc1ccccc1S(N)(=O)=O
InChIInChI=1S/C25H28N4O3S/c1-2-24-15-19-16-28-29(21-7-5-13-27-17-21)22(19)14-20(24)10-12-25(24,30)11-9-18-6-3-4-8-23(18)33(26,31)32/h3-8,13-14,16-17,30H,2,9-12,15H2,1H3,(H2,26,31,32)/t24-,25-/m0/s1
InChIKeyIXYNBLNKGIXRCY-DQEYMECFSA-N
MW464.59 g/mol
LogP3.41
Rot. Bonds6

About 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide

2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide (PubChem CID 52933069) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide
PubChem CID52933069
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide
SMILESCC[C@]12Cc3cnn(-c4cccnc4)c3C=C1CC[C@@]2(O)CCc1ccccc1S(N)(=O)=O
InChIInChI=1S/C25H28N4O3S/c1-2-24-15-19-16-28-29(21-7-5-13-27-17-21)22(19)14-20(24)10-12-25(24,30)11-9-18-6-3-4-8-23(18)33(26,31)32/h3-8,13-14,16-17,30H,2,9-12,15H2,1H3,(H2,26,31,32)/t24-,25-/m0/s1
InChIKeyIXYNBLNKGIXRCY-DQEYMECFSA-N
XLogP3.41
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide (CID 52933069) is 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide is CC[C@]12Cc3cnn(-c4cccnc4)c3C=C1CC[C@@]2(O)CCc1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide?
The InChIKey is IXYNBLNKGIXRCY-DQEYMECFSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-2-24-15-19-16-28-29(21-7-5-13-27-17-21)22(19)14-20(24)10-12-25(24,30)11-9-18-6-3-4-8-23(18)33(26,31)32/h3-8,13-14,16-17,30H,2,9-12,15H2,1H3,(H2,26,31,32)/t24-,25-/m0/s1.
What are the key properties of 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide?
2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide has a molecular weight of 464.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,5R)-4a-ethyl-5-hydroxy-1-pyridin-3-yl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 52933069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).