6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide

C35H45F2N7O2 — CID 171462437

About 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide

6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide (PubChem CID 171462437) has the molecular formula C35H45F2N7O2 and a molecular weight of 633.79 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
• PubChem CID: 171462437
• Molecular Formula: C35H45F2N7O2
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.36
• IUPAC Name: 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
• SMILES: CC(C)n1c(-c2cc3ccc4nc3n2CCCCCCC(C)(C)C(=O)N[C@@H]4C)nc2cc(C(=O)N[C@H]3CNCC[C@@H]3F)c(F)cc21
• InChI: InChI=1S/C35H45F2N7O2/c1-20(2)44-29-18-25(37)23(33(45)42-28-19-38-14-12-24(28)36)17-27(29)41-32(44)30-16-22-10-11-26-21(3)39-34(46)35(4,5)13-8-6-7-9-15-43(30)31(22)40-26/h10-11,16-18,20-21,24,28,38H,6-9,12-15,19H2,1-5H3,(H,39,46)(H,42,45)/t21-,24+,28+/m1/s1
• InChIKey: HYJMHNWDEYWWKE-NZRVCZAQSA-N
• XLogP: 6.37
• TPSA: 105.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide?

The IUPAC name of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide (CID 171462437) is 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide?

The canonical SMILES for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide is CC(C)n1c(-c2cc3ccc4nc3n2CCCCCCC(C)(C)C(=O)N[C@@H]4C)nc2cc(C(=O)N[C@H]3CNCC[C@@H]3F)c(F)cc21.

What is the InChIKey of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide?

The InChIKey is HYJMHNWDEYWWKE-NZRVCZAQSA-N. The full InChI is InChI=1S/C35H45F2N7O2/c1-20(2)44-29-18-25(37)23(33(45)42-28-19-38-14-12-24(28)36)17-27(29)41-32(44)30-16-22-10-11-26-21(3)39-34(46)35(4,5)13-8-6-7-9-15-43(30)31(22)40-26/h10-11,16-18,20-21,24,28,38H,6-9,12-15,19H2,1-5H3,(H,39,46)(H,42,45)/t21-,24+,28+/m1/s1.

What are the key properties of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide?

6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide has a molecular weight of 633.79 g/mol, XLogP of 6.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 171462437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).