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

C39H37FN8O3 — CID 168678486

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1[nH]nc2ccc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C39H37FN8O3/c1-24-31-19-29(8-9-34(31)46-45-24)42-39(49)27-7-10-36-35(18-27)43-37(48(36)21-30-13-16-50-30)22-47-14-11-26(12-15-47)33-3-2-4-38(44-33)51-23-28-6-5-25(20-41)17-32(28)40/h2-10,17-19,26,30H,11-16,21-23H2,1H3,(H,42,49)(H,45,46)/t30-/m0/s1
InChIKeyYJWHAIZSBGYGMJ-PMERELPUSA-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-(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-(3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678486) 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-(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-(3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678486
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-(3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1[nH]nc2ccc(NC(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)CC3)n4C[C@@H]3CCO3)cc12
InChIInChI=1S/C39H37FN8O3/c1-24-31-19-29(8-9-34(31)46-45-24)42-39(49)27-7-10-36-35(18-27)43-37(48(36)21-30-13-16-50-30)22-47-14-11-26(12-15-47)33-3-2-4-38(44-33)51-23-28-6-5-25(20-41)17-32(28)40/h2-10,17-19,26,30H,11-16,21-23H2,1H3,(H,42,49)(H,45,46)/t30-/m0/s1
InChIKeyYJWHAIZSBGYGMJ-PMERELPUSA-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-(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-(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-(3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678486) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(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-(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-(3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1[nH]nc2ccc(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-(3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is YJWHAIZSBGYGMJ-PMERELPUSA-N. The full InChI is InChI=1S/C39H37FN8O3/c1-24-31-19-29(8-9-34(31)46-45-24)42-39(49)27-7-10-36-35(18-27)43-37(48(36)21-30-13-16-50-30)22-47-14-11-26(12-15-47)33-3-2-4-38(44-33)51-23-28-6-5-25(20-41)17-32(28)40/h2-10,17-19,26,30H,11-16,21-23H2,1H3,(H,42,49)(H,45,46)/t30-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(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-(3-methyl-2H-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-(3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).