2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C42H40FN7O4 — CID 168678477

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-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)cc2c1NC(=O)C21CC1
InChIInChI=1S/C42H40FN7O4/c1-25-17-30(20-32-39(25)48-41(52)42(32)12-13-42)45-40(51)28-7-8-36-35(19-28)46-37(50(36)22-31-11-16-53-31)23-49-14-9-27(10-15-49)34-3-2-4-38(47-34)54-24-29-6-5-26(21-44)18-33(29)43/h2-8,17-20,27,31H,9-16,22-24H2,1H3,(H,45,51)(H,48,52)/t31-/m0/s1
InChIKeyFJSHBNMCMGZHFM-HKBQPEDESA-N
MW725.83 g/mol
LogP6.73
Rot. Bonds10

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-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-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678477) has the molecular formula C42H40FN7O4 and a molecular weight of 725.83 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-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-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678477
Molecular FormulaC42H40FN7O4
Molecular Weight725.83 g/mol
Exact Mass725.31
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-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)cc2c1NC(=O)C21CC1
InChIInChI=1S/C42H40FN7O4/c1-25-17-30(20-32-39(25)48-41(52)42(32)12-13-42)45-40(51)28-7-8-36-35(19-28)46-37(50(36)22-31-11-16-53-31)23-49-14-9-27(10-15-49)34-3-2-4-38(47-34)54-24-29-6-5-26(21-44)18-33(29)43/h2-8,17-20,27,31H,9-16,22-24H2,1H3,(H,45,51)(H,48,52)/t31-/m0/s1
InChIKeyFJSHBNMCMGZHFM-HKBQPEDESA-N
XLogP6.73
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.83
LogP ≤ 56.73
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-2-oxospiro[1H-indole-3,1'-cyclopropane]-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-2-oxospiro[1H-indole-3,1'-cyclopropane]-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-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678477) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-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-2-oxospiro[1H-indole-3,1'-cyclopropane]-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-2-oxospiro[1H-indole-3,1'-cyclopropane]-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)cc2c1NC(=O)C21CC1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-methyl-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is FJSHBNMCMGZHFM-HKBQPEDESA-N. The full InChI is InChI=1S/C42H40FN7O4/c1-25-17-30(20-32-39(25)48-41(52)42(32)12-13-42)45-40(51)28-7-8-36-35(19-28)46-37(50(36)22-31-11-16-53-31)23-49-14-9-27(10-15-49)34-3-2-4-38(47-34)54-24-29-6-5-26(21-44)18-33(29)43/h2-8,17-20,27,31H,9-16,22-24H2,1H3,(H,45,51)(H,48,52)/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-2-oxospiro[1H-indole-3,1'-cyclopropane]-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-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 725.83 g/mol, XLogP of 6.73, 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-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).