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

C31H32FN5O2S — CID 58242889

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccn1)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C31H32FN5O2S/c1-31-18-24-20-35-37(29-11-9-27(32)10-12-29)30(24)17-25(31)7-8-26(31)21-36(16-13-28-6-2-3-15-34-28)40(38,39)22-23-5-4-14-33-19-23/h2-6,9-12,14-15,17,19-20,26H,7-8,13,16,18,21-22H2,1H3/t26-,31+/m1/s1
InChIKeyKTGYIMRTLCOVGJ-NEEKEDPPSA-N
MW557.70 g/mol
LogP5.23
Rot. Bonds9

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

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide (PubChem CID 58242889) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
PubChem CID58242889
Molecular FormulaC31H32FN5O2S
Molecular Weight557.70 g/mol
Exact Mass557.23
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccn1)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C31H32FN5O2S/c1-31-18-24-20-35-37(29-11-9-27(32)10-12-29)30(24)17-25(31)7-8-26(31)21-36(16-13-28-6-2-3-15-34-28)40(38,39)22-23-5-4-14-33-19-23/h2-6,9-12,14-15,17,19-20,26H,7-8,13,16,18,21-22H2,1H3/t26-,31+/m1/s1
InChIKeyKTGYIMRTLCOVGJ-NEEKEDPPSA-N
XLogP5.23
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.23
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]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
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-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide (CID 58242889) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide.
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-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
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-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccn1)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]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The InChIKey is KTGYIMRTLCOVGJ-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-31-18-24-20-35-37(29-11-9-27(32)10-12-29)30(24)17-25(31)7-8-26(31)21-36(16-13-28-6-2-3-15-34-28)40(38,39)22-23-5-4-14-33-19-23/h2-6,9-12,14-15,17,19-20,26H,7-8,13,16,18,21-22H2,1H3/t26-,31+/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-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide has a molecular weight of 557.70 g/mol, XLogP of 5.23, 9 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]-1-pyridin-3-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 58242889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).