5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C39H34FN7O5S — CID 90341114

About 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 90341114) has the molecular formula C39H34FN7O5S and a molecular weight of 731.81 g/mol. Its IUPAC name is 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 90341114
• Molecular Formula: C39H34FN7O5S
• Molecular Weight: 731.81 g/mol
• Exact Mass: 731.23
• IUPAC Name: 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC[C@@H](OC)C5)n5c6cccc(C#N)c6cc5c4n3)cc12
• InChI: InChI=1S/C39H34FN7O5S/c1-42-39(48)36-28-16-27(32(45(2)53(4,49)50)18-34(28)52-38(36)22-8-10-24(40)11-9-22)29-12-13-30-37(44-29)33-17-26-23(19-41)6-5-7-31(26)47(33)35(43-30)21-46-15-14-25(20-46)51-3/h5-13,16-18,25H,14-15,20-21H2,1-4H3,(H,42,48)/t25-/m1/s1
• InChIKey: UCMRSZAXVJTWPG-RUZDIDTESA-N
• XLogP: 6.10
• TPSA: 146.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.81
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 90341114) is 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC[C@@H](OC)C5)n5c6cccc(C#N)c6cc5c4n3)cc12.

What is the InChIKey of 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is UCMRSZAXVJTWPG-RUZDIDTESA-N. The full InChI is InChI=1S/C39H34FN7O5S/c1-42-39(48)36-28-16-27(32(45(2)53(4,49)50)18-34(28)52-38(36)22-8-10-24(40)11-9-22)29-12-13-30-37(44-29)33-17-26-23(19-41)6-5-7-31(26)47(33)35(43-30)21-46-15-14-25(20-46)51-3/h5-13,16-18,25H,14-15,20-21H2,1-4H3,(H,42,48)/t25-/m1/s1.

What are the key properties of 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 731.81 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-cyano-9-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90341114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).