2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide

C32H35F4N7O2 — CID 166561097

About 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide

2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 166561097) has the molecular formula C32H35F4N7O2 and a molecular weight of 625.67 g/mol. Its IUPAC name is 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 166561097
• Molecular Formula: C32H35F4N7O2
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.28
• IUPAC Name: 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
• SMILES: C[C@H]1NC(=O)[C@@H]2[C@@H](CCCCCn3c(-c4nc5cc(C(=O)N[C@H]6CNCC[C@@H]6F)c(F)cc5n4C)cc4ccc1nc43)C2(F)F
• InChI: InChI=1S/C32H35F4N7O2/c1-16-22-8-7-17-12-26(43(28(17)39-22)11-5-3-4-6-19-27(31(45)38-16)32(19,35)36)29-40-23-13-18(21(34)14-25(23)42(29)2)30(44)41-24-15-37-10-9-20(24)33/h7-8,12-14,16,19-20,24,27,37H,3-6,9-11,15H2,1-2H3,(H,38,45)(H,41,44)/t16-,19-,20+,24+,27+/m1/s1
• InChIKey: OFFAFWRHNRMTNW-GVMYKESESA-N
• XLogP: 4.79
• TPSA: 105.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide (CID 166561097) is 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide is C[C@H]1NC(=O)[C@@H]2[C@@H](CCCCCn3c(-c4nc5cc(C(=O)N[C@H]6CNCC[C@@H]6F)c(F)cc5n4C)cc4ccc1nc43)C2(F)F.

What is the InChIKey of 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is OFFAFWRHNRMTNW-GVMYKESESA-N. The full InChI is InChI=1S/C32H35F4N7O2/c1-16-22-8-7-17-12-26(43(28(17)39-22)11-5-3-4-6-19-27(31(45)38-16)32(19,35)36)29-40-23-13-18(21(34)14-25(23)42(29)2)30(44)41-24-15-37-10-9-20(24)33/h7-8,12-14,16,19-20,24,27,37H,3-6,9-11,15H2,1-2H3,(H,38,45)(H,41,44)/t16-,19-,20+,24+,27+/m1/s1.

What are the key properties of 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?

2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 625.67 g/mol, XLogP of 4.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 166561097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).