N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide

C₃₇H₃₂F₂N₈O₃S — CID 168678711

About N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide

N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide (PubChem CID 168678711) has the molecular formula C₃₇H₃₂F₂N₈O₃S and a molecular weight of 706.78 g/mol. Its IUPAC name is N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide
• PubChem CID: 168678711
• Molecular Formula: C₃₇H₃₂F₂N₈O₃S
• Molecular Weight: 706.78 g/mol
• Exact Mass: 706.23
• IUPAC Name: N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide
• SMILES: Cc1[nH]nc2c(F)cc(C(=O)Nc3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6cc(F)c(C#N)s6)n5)CC3)n4C[C@@H]3CCO3)cc12
• InChI: InChI=1S/C37H32F2N8O3S/c1-21-27-13-23(14-29(39)36(27)45-44-21)37(48)41-24-5-6-32-31(15-24)42-34(47(32)18-25-9-12-49-25)19-46-10-7-22(8-11-46)30-3-2-4-35(43-30)50-20-26-16-28(38)33(17-40)51-26/h2-7,13-16,25H,8-12,18-20H2,1H3,(H,41,48)(H,44,45)/t25-/m0/s1
• InChIKey: GAJWUFZQUGBUSX-VWLOTQADSA-N
• XLogP: 6.74
• TPSA: 133.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide?

The IUPAC name of N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide (CID 168678711) is N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide.

What is the SMILES notation for N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide?

The canonical SMILES for N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide is Cc1[nH]nc2c(F)cc(C(=O)Nc3ccc4c(c3)nc(CN3CC=C(c5cccc(OCc6cc(F)c(C#N)s6)n5)CC3)n4C[C@@H]3CCO3)cc12.

What is the InChIKey of N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide?

The InChIKey is GAJWUFZQUGBUSX-VWLOTQADSA-N. The full InChI is InChI=1S/C37H32F2N8O3S/c1-21-27-13-23(14-29(39)36(27)45-44-21)37(48)41-24-5-6-32-31(15-24)42-34(47(32)18-25-9-12-49-25)19-46-10-7-22(8-11-46)30-3-2-4-35(43-30)50-20-26-16-28(38)33(17-40)51-26/h2-7,13-16,25H,8-12,18-20H2,1H3,(H,41,48)(H,44,45)/t25-/m0/s1.

What are the key properties of N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide?

N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide has a molecular weight of 706.78 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-7-fluoro-3-methyl-2H-indazole-5-carboxamide is sourced from PubChem (CID 168678711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168678711 — identifiers, structure, computed properties (public domain)

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