6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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

C35H45F2N7O3 — CID 171462100

IUPAC6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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
SMILESCOCCn1c(-c2cc3ccc4nc3n2CCCCCCC(C)(C)C(=O)N[C@@H]4C)nc2cc(C(=O)N[C@H]3CNCC[C@@H]3F)c(F)cc21
InChIInChI=1S/C35H45F2N7O3/c1-21-26-10-9-22-17-30(43(31(22)40-26)14-8-6-5-7-12-35(2,3)34(46)39-21)32-41-27-18-23(25(37)19-29(27)44(32)15-16-47-4)33(45)42-28-20-38-13-11-24(28)36/h9-10,17-19,21,24,28,38H,5-8,11-16,20H2,1-4H3,(H,39,46)(H,42,45)/t21-,24+,28+/m1/s1
InChIKeyYIPMEHXVCGCVSC-NZRVCZAQSA-N
MW649.79 g/mol
LogP5.44
Rot. Bonds6

About 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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-(2-methoxyethyl)-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 171462100) has the molecular formula C35H45F2N7O3 and a molecular weight of 649.79 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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 Name6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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 CID171462100
Molecular FormulaC35H45F2N7O3
Molecular Weight649.79 g/mol
Exact Mass649.36
IUPAC Name6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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
SMILESCOCCn1c(-c2cc3ccc4nc3n2CCCCCCC(C)(C)C(=O)N[C@@H]4C)nc2cc(C(=O)N[C@H]3CNCC[C@@H]3F)c(F)cc21
InChIInChI=1S/C35H45F2N7O3/c1-21-26-10-9-22-17-30(43(31(22)40-26)14-8-6-5-7-12-35(2,3)34(46)39-21)32-41-27-18-23(25(37)19-29(27)44(32)15-16-47-4)33(45)42-28-20-38-13-11-24(28)36/h9-10,17-19,21,24,28,38H,5-8,11-16,20H2,1-4H3,(H,39,46)(H,42,45)/t21-,24+,28+/m1/s1
InChIKeyYIPMEHXVCGCVSC-NZRVCZAQSA-N
XLogP5.44
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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 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-methoxyethyl)-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-(2-methoxyethyl)-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 171462100) is 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 COCCn1c(-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-(2-methoxyethyl)-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 YIPMEHXVCGCVSC-NZRVCZAQSA-N. The full InChI is InChI=1S/C35H45F2N7O3/c1-21-26-10-9-22-17-30(43(31(22)40-26)14-8-6-5-7-12-35(2,3)34(46)39-21)32-41-27-18-23(25(37)19-29(27)44(32)15-16-47-4)33(45)42-28-20-38-13-11-24(28)36/h9-10,17-19,21,24,28,38H,5-8,11-16,20H2,1-4H3,(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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 649.79 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-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 171462100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).