N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide

C24H25FN4O2S — CID 58242936

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CNS(=O)(=O)Cc1cccnc1
InChIInChI=1S/C24H25FN4O2S/c1-24-12-18-14-27-29(22-8-6-21(25)7-9-22)23(18)11-19(24)4-5-20(24)15-28-32(30,31)16-17-3-2-10-26-13-17/h2-3,6-11,13-14,20,28H,4-5,12,15-16H2,1H3/t20-,24+/m1/s1
InChIKeyDOPYRWYERKTPOW-YKSBVNFPSA-N
MW452.56 g/mol
LogP3.88
Rot. Bonds6

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide (PubChem CID 58242936) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide
PubChem CID58242936
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CNS(=O)(=O)Cc1cccnc1
InChIInChI=1S/C24H25FN4O2S/c1-24-12-18-14-27-29(22-8-6-21(25)7-9-22)23(18)11-19(24)4-5-20(24)15-28-32(30,31)16-17-3-2-10-26-13-17/h2-3,6-11,13-14,20,28H,4-5,12,15-16H2,1H3/t20-,24+/m1/s1
InChIKeyDOPYRWYERKTPOW-YKSBVNFPSA-N
XLogP3.88
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-1-pyridin-3-ylmethanesulfonamide?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide (CID 58242936) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CNS(=O)(=O)Cc1cccnc1.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide?
The InChIKey is DOPYRWYERKTPOW-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-24-12-18-14-27-29(22-8-6-21(25)7-9-22)23(18)11-19(24)4-5-20(24)15-28-32(30,31)16-17-3-2-10-26-13-17/h2-3,6-11,13-14,20,28H,4-5,12,15-16H2,1H3/t20-,24+/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]-1-pyridin-3-ylmethanesulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-ylmethanesulfonamide has a molecular weight of 452.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 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]-1-pyridin-3-ylmethanesulfonamide is sourced from PubChem (CID 58242936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).