ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate

C40H44ClFN6O5 — CID 169090380

About ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate

ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate (PubChem CID 169090380) has the molecular formula C40H44ClFN6O5 and a molecular weight of 743.28 g/mol. Its IUPAC name is ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate
• PubChem CID: 169090380
• Molecular Formula: C40H44ClFN6O5
• Molecular Weight: 743.28 g/mol
• Exact Mass: 742.30
• IUPAC Name: ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(C2CCCCO2)nc1-c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C40H44ClFN6O5/c1-2-50-40(49)31-23-48(38-8-3-4-18-52-38)45-39(31)27-10-12-35-34(20-27)43-36(47(35)22-30-15-19-51-30)24-46-16-13-26(14-17-46)33-6-5-7-37(44-33)53-25-28-9-11-29(41)21-32(28)42/h5-7,9-12,20-21,23,26,30,38H,2-4,8,13-19,22,24-25H2,1H3/t30-,38?/m0/s1
• InChIKey: UOOKRQNCUCTPBX-VZSKUFKGSA-N
• XLogP: 7.71
• TPSA: 105.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.28
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate (CID 169090380) is ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(C2CCCCO2)nc1-c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate?

The InChIKey is UOOKRQNCUCTPBX-VZSKUFKGSA-N. The full InChI is InChI=1S/C40H44ClFN6O5/c1-2-50-40(49)31-23-48(38-8-3-4-18-52-38)45-39(31)27-10-12-35-34(20-27)43-36(47(35)22-30-15-19-51-30)24-46-16-13-26(14-17-46)33-6-5-7-37(44-33)53-25-28-9-11-29(41)21-32(28)42/h5-7,9-12,20-21,23,26,30,38H,2-4,8,13-19,22,24-25H2,1H3/t30-,38?/m0/s1.

What are the key properties of ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate?

ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate has a molecular weight of 743.28 g/mol, XLogP of 7.71, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-1-(oxan-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 169090380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).