2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C39H36F2N8O3 — CID 168678479

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1[nH]nc2c(F)cc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C39H36F2N8O3/c1-23-30-17-28(18-32(41)38(30)47-46-23)43-39(50)26-7-8-35-34(16-26)44-36(49(35)20-29-11-14-51-29)21-48-12-9-25(10-13-48)33-3-2-4-37(45-33)52-22-27-6-5-24(19-42)15-31(27)40/h2-8,15-18,25,29H,9-14,20-22H2,1H3,(H,43,50)(H,46,47)/t29-/m0/s1
InChIKeyQGPOSSPHCUHBBI-LJAQVGFWSA-N
MW702.77 g/mol
LogP6.77
Rot. Bonds10

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678479) has the molecular formula C39H36F2N8O3 and a molecular weight of 702.77 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678479
Molecular FormulaC39H36F2N8O3
Molecular Weight702.77 g/mol
Exact Mass702.29
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1[nH]nc2c(F)cc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C39H36F2N8O3/c1-23-30-17-28(18-32(41)38(30)47-46-23)43-39(50)26-7-8-35-34(16-26)44-36(49(35)20-29-11-14-51-29)21-48-12-9-25(10-13-48)33-3-2-4-37(45-33)52-22-27-6-5-24(19-42)15-31(27)40/h2-8,15-18,25,29H,9-14,20-22H2,1H3,(H,43,50)(H,46,47)/t29-/m0/s1
InChIKeyQGPOSSPHCUHBBI-LJAQVGFWSA-N
XLogP6.77
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.77
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678479) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1[nH]nc2c(F)cc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is QGPOSSPHCUHBBI-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H36F2N8O3/c1-23-30-17-28(18-32(41)38(30)47-46-23)43-39(50)26-7-8-35-34(16-26)44-36(49(35)20-29-11-14-51-29)21-48-12-9-25(10-13-48)33-3-2-4-37(45-33)52-22-27-6-5-24(19-42)15-31(27)40/h2-8,15-18,25,29H,9-14,20-22H2,1H3,(H,43,50)(H,46,47)/t29-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 702.77 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).