2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C34H33FN6O4S — CID 146557478

About 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 146557478) has the molecular formula C34H33FN6O4S and a molecular weight of 640.74 g/mol. Its IUPAC name is 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 146557478
• Molecular Formula: C34H33FN6O4S
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.23
• IUPAC Name: 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C2CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC(C)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C34H33FN6O4S/c1-18-15-40(16-18)17-30-37-25-11-10-24(38-32(25)28-13-20-23(35)6-5-7-26(20)41(28)30)21-12-22-29(14-27(21)39(3)46(4,43)44)45-33(19-8-9-19)31(22)34(42)36-2/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H,36,42)
• InChIKey: YDGMOKFOBQYRDW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 146557478) is 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC(C)C5)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is YDGMOKFOBQYRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O4S/c1-18-15-40(16-18)17-30-37-25-11-10-24(38-32(25)28-13-20-23(35)6-5-7-26(20)41(28)30)21-12-22-29(14-27(21)39(3)46(4,43)44)45-33(19-8-9-19)31(22)34(42)36-2/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H,36,42).

What are the key properties of 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 640.74 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 146557478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).