2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide

C36H34ClFN8O4 — CID 168678446

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide
SMILESO=C1NC2=N/C(=N/C(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)C=CC2N1
InChIInChI=1S/C36H34ClFN8O4/c37-24-6-4-23(26(38)17-24)20-50-33-3-1-2-27(40-33)21-10-13-45(14-11-21)19-32-39-29-16-22(5-8-30(29)46(32)18-25-12-15-49-25)35(47)43-31-9-7-28-34(42-31)44-36(48)41-28/h1-9,16-17,21,25,28H,10-15,18-20H2,(H2,41,42,43,44,47,48)/t25-,28?/m0/s1
InChIKeyHOXPTKXQXNKOLD-ALLRNTDFSA-N
MW697.17 g/mol
LogP5.16
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide (PubChem CID 168678446) has the molecular formula C36H34ClFN8O4 and a molecular weight of 697.17 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide
PubChem CID168678446
Molecular FormulaC36H34ClFN8O4
Molecular Weight697.17 g/mol
Exact Mass696.24
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide
SMILESO=C1NC2=N/C(=N/C(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)C=CC2N1
InChIInChI=1S/C36H34ClFN8O4/c37-24-6-4-23(26(38)17-24)20-50-33-3-1-2-27(40-33)21-10-13-45(14-11-21)19-32-39-29-16-22(5-8-30(29)46(32)18-25-12-15-49-25)35(47)43-31-9-7-28-34(42-31)44-36(48)41-28/h1-9,16-17,21,25,28H,10-15,18-20H2,(H2,41,42,43,44,47,48)/t25-,28?/m0/s1
InChIKeyHOXPTKXQXNKOLD-ALLRNTDFSA-N
XLogP5.16
TPSA135.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.17
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide (CID 168678446) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide is O=C1NC2=N/C(=N/C(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)C=CC2N1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide?
The InChIKey is HOXPTKXQXNKOLD-ALLRNTDFSA-N. The full InChI is InChI=1S/C36H34ClFN8O4/c37-24-6-4-23(26(38)17-24)20-50-33-3-1-2-27(40-33)21-10-13-45(14-11-21)19-32-39-29-16-22(5-8-30(29)46(32)18-25-12-15-49-25)35(47)43-31-9-7-28-34(42-31)44-36(48)41-28/h1-9,16-17,21,25,28H,10-15,18-20H2,(H2,41,42,43,44,47,48)/t25-,28?/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide has a molecular weight of 697.17 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-imidazo[4,5-b]pyridin-5-ylidene)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).