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

C31H32FN5O2S — CID 58242911

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-4-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-4-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide (PubChem CID 58242911) 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-4-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-4-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
• PubChem CID: 58242911
• Molecular Formula: C31H32FN5O2S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.23
• IUPAC Name: N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-4-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccn1)S(=O)(=O)Cc1ccncc1
• InChI: InChI=1S/C31H32FN5O2S/c1-31-19-24-20-35-37(29-9-7-27(32)8-10-29)30(24)18-25(31)5-6-26(31)21-36(17-13-28-4-2-3-14-34-28)40(38,39)22-23-11-15-33-16-12-23/h2-4,7-12,14-16,18,20,26H,5-6,13,17,19,21-22H2,1H3/t26-,31+/m1/s1
• InChIKey: KVVHEUOEKMOUBV-NEEKEDPPSA-N
• XLogP: 5.23
• TPSA: 80.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-4-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-4-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide (CID 58242911) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-1-pyridin-4-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-4-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-4-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCc1ccccn1)S(=O)(=O)Cc1ccncc1.

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-4-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide?

The InChIKey is KVVHEUOEKMOUBV-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-31-19-24-20-35-37(29-9-7-27(32)8-10-29)30(24)18-25(31)5-6-26(31)21-36(17-13-28-4-2-3-14-34-28)40(38,39)22-23-11-15-33-16-12-23/h2-4,7-12,14-16,18,20,26H,5-6,13,17,19,21-22H2,1H3/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-4-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-4-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-4-yl-N-(2-pyridin-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 58242911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).