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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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).