6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide

C39H43F2N7O3 — CID 171462212

IUPAC6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide
SMILESC[C@H]1NC(=O)[C@@H]2C[C@H]2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3CCOc3ccccc3)cc3ccc1nc32
InChIInChI=1S/C39H43F2N7O3/c1-23-31-12-11-25-19-35(47(36(25)44-31)15-7-3-4-8-24-18-27(24)38(49)43-23)37-45-32-20-28(39(50)46-33-22-42-14-13-29(33)40)30(41)21-34(32)48(37)16-17-51-26-9-5-2-6-10-26/h2,5-6,9-12,19-21,23-24,27,29,33,42H,3-4,7-8,13-18,22H2,1H3,(H,43,49)(H,46,50)/t23-,24-,27-,29+,33+/m1/s1
InChIKeyXXNRCQDLUYQDSJ-HIQASTCGSA-N
MW695.82 g/mol
LogP6.09
Rot. Bonds7

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

6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide (PubChem CID 171462212) has the molecular formula C39H43F2N7O3 and a molecular weight of 695.82 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide
PubChem CID171462212
Molecular FormulaC39H43F2N7O3
Molecular Weight695.82 g/mol
Exact Mass695.34
IUPAC Name6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide
SMILESC[C@H]1NC(=O)[C@@H]2C[C@H]2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3CCOc3ccccc3)cc3ccc1nc32
InChIInChI=1S/C39H43F2N7O3/c1-23-31-12-11-25-19-35(47(36(25)44-31)15-7-3-4-8-24-18-27(24)38(49)43-23)37-45-32-20-28(39(50)46-33-22-42-14-13-29(33)40)30(41)21-34(32)48(37)16-17-51-26-9-5-2-6-10-26/h2,5-6,9-12,19-21,23-24,27,29,33,42H,3-4,7-8,13-18,22H2,1H3,(H,43,49)(H,46,50)/t23-,24-,27-,29+,33+/m1/s1
InChIKeyXXNRCQDLUYQDSJ-HIQASTCGSA-N
XLogP6.09
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)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]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide (CID 171462212) is 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide is C[C@H]1NC(=O)[C@@H]2C[C@H]2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3CCOc3ccccc3)cc3ccc1nc32.
What is the InChIKey of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is XXNRCQDLUYQDSJ-HIQASTCGSA-N. The full InChI is InChI=1S/C39H43F2N7O3/c1-23-31-12-11-25-19-35(47(36(25)44-31)15-7-3-4-8-24-18-27(24)38(49)43-23)37-45-32-20-28(39(50)46-33-22-42-14-13-29(33)40)30(41)21-34(32)48(37)16-17-51-26-9-5-2-6-10-26/h2,5-6,9-12,19-21,23-24,27,29,33,42H,3-4,7-8,13-18,22H2,1H3,(H,43,49)(H,46,50)/t23-,24-,27-,29+,33+/m1/s1.
What are the key properties of 6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide?
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 695.82 g/mol, XLogP of 6.09, 7 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]-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]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 171462212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).