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

C39H37FN8O3 — CID 168678487

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2cn[nH]c12
InChIInChI=1S/C39H37FN8O3/c1-24-15-30(17-29-20-42-46-38(24)29)43-39(49)27-7-8-35-34(18-27)44-36(48(35)21-31-11-14-50-31)22-47-12-9-26(10-13-47)33-3-2-4-37(45-33)51-23-28-6-5-25(19-41)16-32(28)40/h2-8,15-18,20,26,31H,9-14,21-23H2,1H3,(H,42,46)(H,43,49)/t31-/m0/s1
InChIKeyUJQSZJSFXWVKMK-HKBQPEDESA-N
MW684.78 g/mol
LogP6.63
Rot. Bonds10

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-1H-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-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678487) has the molecular formula C39H37FN8O3 and a molecular weight of 684.78 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-1H-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-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678487
Molecular FormulaC39H37FN8O3
Molecular Weight684.78 g/mol
Exact Mass684.30
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2cn[nH]c12
InChIInChI=1S/C39H37FN8O3/c1-24-15-30(17-29-20-42-46-38(24)29)43-39(49)27-7-8-35-34(18-27)44-36(48(35)21-31-11-14-50-31)22-47-12-9-26(10-13-47)33-3-2-4-37(45-33)51-23-28-6-5-25(19-41)16-32(28)40/h2-8,15-18,20,26,31H,9-14,21-23H2,1H3,(H,42,46)(H,43,49)/t31-/m0/s1
InChIKeyUJQSZJSFXWVKMK-HKBQPEDESA-N
XLogP6.63
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 56.63
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-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

US10889571, Example 175
CID 146507834
US10889571, Example 164
CID 146507851
US10889571, Example 182
CID 146507857
US10889571, Example 133
CID 146507917
US10889571, Example 173
CID 146508283
US10889571, Example 122
CID 146509060
US10889571, Example 166
CID 146509070
US10889571, Example 169
CID 146509073
US20230271949, Example 3
CID 168678356
US20230271949, Example 4
CID 168678357
US20230271949, Example 7
CID 168678360
US20230271949, Example 100
CID 168678453

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-methyl-1H-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-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678487) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-1H-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-methyl-1H-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-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2cn[nH]c12.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is UJQSZJSFXWVKMK-HKBQPEDESA-N. The full InChI is InChI=1S/C39H37FN8O3/c1-24-15-30(17-29-20-42-46-38(24)29)43-39(49)27-7-8-35-34(18-27)44-36(48(35)21-31-11-14-50-31)22-47-12-9-26(10-13-47)33-3-2-4-37(45-33)51-23-28-6-5-25(19-41)16-32(28)40/h2-8,15-18,20,26,31H,9-14,21-23H2,1H3,(H,42,46)(H,43,49)/t31-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-1H-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-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 684.78 g/mol, XLogP of 6.63, 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-methyl-1H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).