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

C32H32F2N4O2S — CID 58242879

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccc1F)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C32H32F2N4O2S/c1-32-18-25-20-36-38(29-12-10-28(33)11-13-29)31(25)17-26(32)8-9-27(32)21-37(16-14-24-6-2-3-7-30(24)34)41(39,40)22-23-5-4-15-35-19-23/h2-7,10-13,15,17,19-20,27H,8-9,14,16,18,21-22H2,1H3/t27-,32+/m1/s1
InChIKeyLGKAWOAMXWYHRA-ZUKKLESISA-N
MW574.70 g/mol
LogP5.98
Rot. Bonds9

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

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide (PubChem CID 58242879) has the molecular formula C32H32F2N4O2S and a molecular weight of 574.70 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-[2-(2-fluorophenyl)ethyl]-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]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide
PubChem CID58242879
Molecular FormulaC32H32F2N4O2S
Molecular Weight574.70 g/mol
Exact Mass574.22
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccc1F)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C32H32F2N4O2S/c1-32-18-25-20-36-38(29-12-10-28(33)11-13-29)31(25)17-26(32)8-9-27(32)21-37(16-14-24-6-2-3-7-30(24)34)41(39,40)22-23-5-4-15-35-19-23/h2-7,10-13,15,17,19-20,27H,8-9,14,16,18,21-22H2,1H3/t27-,32+/m1/s1
InChIKeyLGKAWOAMXWYHRA-ZUKKLESISA-N
XLogP5.98
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.98
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]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide with MolForge

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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]-N-[2-(2-fluorophenyl)ethyl]-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]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide (CID 58242879) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-fluorophenyl)ethyl]-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]-N-[2-(2-fluorophenyl)ethyl]-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]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccc1F)S(=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]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide?
The InChIKey is LGKAWOAMXWYHRA-ZUKKLESISA-N. The full InChI is InChI=1S/C32H32F2N4O2S/c1-32-18-25-20-36-38(29-12-10-28(33)11-13-29)31(25)17-26(32)8-9-27(32)21-37(16-14-24-6-2-3-7-30(24)34)41(39,40)22-23-5-4-15-35-19-23/h2-7,10-13,15,17,19-20,27H,8-9,14,16,18,21-22H2,1H3/t27-,32+/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-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide has a molecular weight of 574.70 g/mol, XLogP of 5.98, 9 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]-N-[2-(2-fluorophenyl)ethyl]-1-pyridin-3-ylmethanesulfonamide is sourced from PubChem (CID 58242879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).