6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide

C36H45F2N7O4 — CID 171462740

IUPAC6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide
SMILESCOCCOCCn1c(-c2cc3ccc4nc3n2CCCCC[C@@H]2C[C@H]2C(=O)N[C@@H]4C)nc2cc(C(=O)N[C@H]3CNCC[C@@H]3F)c(F)cc21
InChIInChI=1S/C36H45F2N7O4/c1-21-28-8-7-23-17-32(44(33(23)41-28)11-5-3-4-6-22-16-24(22)35(46)40-21)34-42-29-18-25(36(47)43-30-20-39-10-9-26(30)37)27(38)19-31(29)45(34)12-13-49-15-14-48-2/h7-8,17-19,21-22,24,26,30,39H,3-6,9-16,20H2,1-2H3,(H,40,46)(H,43,47)/t21-,22-,24-,26+,30+/m1/s1
InChIKeyFIHXHBJFYOSDSM-DIVGEEIQSA-N
MW677.80 g/mol
LogP4.67
Rot. Bonds9

About 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide

6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide (PubChem CID 171462740) has the molecular formula C36H45F2N7O4 and a molecular weight of 677.80 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide
PubChem CID171462740
Molecular FormulaC36H45F2N7O4
Molecular Weight677.80 g/mol
Exact Mass677.35
IUPAC Name6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide
SMILESCOCCOCCn1c(-c2cc3ccc4nc3n2CCCCC[C@@H]2C[C@H]2C(=O)N[C@@H]4C)nc2cc(C(=O)N[C@H]3CNCC[C@@H]3F)c(F)cc21
InChIInChI=1S/C36H45F2N7O4/c1-21-28-8-7-23-17-32(44(33(23)41-28)11-5-3-4-6-22-16-24(22)35(46)40-21)34-42-29-18-25(36(47)43-30-20-39-10-9-26(30)37)27(38)19-31(29)45(34)12-13-49-15-14-48-2/h7-8,17-19,21-22,24,26,30,39H,3-6,9-16,20H2,1-2H3,(H,40,46)(H,43,47)/t21-,22-,24-,26+,30+/m1/s1
InChIKeyFIHXHBJFYOSDSM-DIVGEEIQSA-N
XLogP4.67
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.80
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide?
The IUPAC name of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide (CID 171462740) is 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide?
The canonical SMILES for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide is COCCOCCn1c(-c2cc3ccc4nc3n2CCCCC[C@@H]2C[C@H]2C(=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-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide?
The InChIKey is FIHXHBJFYOSDSM-DIVGEEIQSA-N. The full InChI is InChI=1S/C36H45F2N7O4/c1-21-28-8-7-23-17-32(44(33(23)41-28)11-5-3-4-6-22-16-24(22)35(46)40-21)34-42-29-18-25(36(47)43-30-20-39-10-9-26(30)37)27(38)19-31(29)45(34)12-13-49-15-14-48-2/h7-8,17-19,21-22,24,26,30,39H,3-6,9-16,20H2,1-2H3,(H,40,46)(H,43,47)/t21-,22-,24-,26+,30+/m1/s1.
What are the key properties of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide?
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide has a molecular weight of 677.80 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-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]benzimidazole-5-carboxamide is sourced from PubChem (CID 171462740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).