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

C35H32ClFN8O3 — CID 168678748

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESO=C(NC1=Nc2nccn2C1)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C35H32ClFN8O3/c36-25-6-4-24(27(37)17-25)21-48-33-3-1-2-28(40-33)22-8-12-43(13-9-22)20-32-39-29-16-23(5-7-30(29)45(32)18-26-10-15-47-26)34(46)41-31-19-44-14-11-38-35(44)42-31/h1-8,11,14,16-17,26H,9-10,12-13,15,18-21H2,(H,38,41,42,46)/t26-/m0/s1
InChIKeyQJWQOLMGTVPNGC-SANMLTNESA-N
MW667.15 g/mol
LogP5.55
Rot. Bonds9

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678748) has the molecular formula C35H32ClFN8O3 and a molecular weight of 667.15 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678748
Molecular FormulaC35H32ClFN8O3
Molecular Weight667.15 g/mol
Exact Mass666.23
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESO=C(NC1=Nc2nccn2C1)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C35H32ClFN8O3/c36-25-6-4-24(27(37)17-25)21-48-33-3-1-2-28(40-33)22-8-12-43(13-9-22)20-32-39-29-16-23(5-7-30(29)45(32)18-26-10-15-47-26)34(46)41-31-19-44-14-11-38-35(44)42-31/h1-8,11,14,16-17,26H,9-10,12-13,15,18-21H2,(H,38,41,42,46)/t26-/m0/s1
InChIKeyQJWQOLMGTVPNGC-SANMLTNESA-N
XLogP5.55
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.15
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-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-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678748) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is O=C(NC1=Nc2nccn2C1)c1ccc2c(c1)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is QJWQOLMGTVPNGC-SANMLTNESA-N. The full InChI is InChI=1S/C35H32ClFN8O3/c36-25-6-4-24(27(37)17-25)21-48-33-3-1-2-28(40-33)22-8-12-43(13-9-22)20-32-39-29-16-23(5-7-30(29)45(32)18-26-10-15-47-26)34(46)41-31-19-44-14-11-38-35(44)42-31/h1-8,11,14,16-17,26H,9-10,12-13,15,18-21H2,(H,38,41,42,46)/t26-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 667.15 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(5H-imidazo[1,2-a]imidazol-6-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).