N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C54H54FN7O4S2 — CID 91033074

About N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 91033074) has the molecular formula C54H54FN7O4S2 and a molecular weight of 948.20 g/mol. Its IUPAC name is N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

• Compound Name: N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
• PubChem CID: 91033074
• Molecular Formula: C54H54FN7O4S2
• Molecular Weight: 948.20 g/mol
• Exact Mass: 947.37
• IUPAC Name: N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
• SMILES: Cc1c(Cc2ccc(Nc3cccc4c3CCCCC(CS(C)(=O)=O)C4)cc2-c2nc3ccc(F)cc3[nH]2)cc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(-c2cccnc2)[nH]1
• InChI: InChI=1S/C54H54FN7O4S2/c1-34-40(27-43(30-46(34)51-21-20-48(59-51)38-12-8-23-56-31-38)58-50-15-7-11-39-32-62(68(3,65)66)24-22-45(39)50)26-37-16-18-42(29-47(37)54-60-52-19-17-41(55)28-53(52)61-54)57-49-14-6-10-36-25-35(33-67(2,63)64)9-4-5-13-44(36)49/h6-8,10-12,14-21,23,27-31,35,57-59H,4-5,9,13,22,24-26,32-33H2,1-3H3,(H,60,61)
• InChIKey: PPXKJXYKZWTGIV-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 152.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.20
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?

The IUPAC name of N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 91033074) is N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

What is the SMILES notation for N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?

The canonical SMILES for N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1c(Cc2ccc(Nc3cccc4c3CCCCC(CS(C)(=O)=O)C4)cc2-c2nc3ccc(F)cc3[nH]2)cc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(-c2cccnc2)[nH]1.

What is the InChIKey of N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?

The InChIKey is PPXKJXYKZWTGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54FN7O4S2/c1-34-40(27-43(30-46(34)51-21-20-48(59-51)38-12-8-23-56-31-38)58-50-15-7-11-39-32-62(68(3,65)66)24-22-45(39)50)26-37-16-18-42(29-47(37)54-60-52-19-17-41(55)28-53(52)61-54)57-49-14-6-10-36-25-35(33-67(2,63)64)9-4-5-13-44(36)49/h6-8,10-12,14-21,23,27-31,35,57-59H,4-5,9,13,22,24-26,32-33H2,1-3H3,(H,60,61).

What are the key properties of N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?

N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 948.20 g/mol, XLogP of 11.06, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(6-fluoro-1H-benzimidazol-2-yl)-4-[[6-(methylsulfonylmethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-1-yl]amino]phenyl]methyl]-4-methyl-5-(5-pyridin-3-yl-1H-pyrrol-2-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 91033074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).