2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane

C39H45ClFN7O4 — CID 169168962

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane (PubChem CID 169168962) has the molecular formula C39H45ClFN7O4 and a molecular weight of 730.29 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane
• PubChem CID: 169168962
• Molecular Formula: C39H45ClFN7O4
• Molecular Weight: 730.29 g/mol
• Exact Mass: 729.32
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane
• SMILES: CNc1ccc(NC=O)cc1NC=O.C[C@@H]1CCO1.Cc1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)[nH]c2c1
• InChI: InChI=1S/C26H26ClFN4O.C9H11N3O2.C4H8O/c1-17-5-8-23-24(13-17)30-25(29-23)15-32-11-9-18(10-12-32)22-3-2-4-26(31-22)33-16-19-6-7-20(27)14-21(19)28;1-10-8-3-2-7(11-5-13)4-9(8)12-6-14;1-4-2-3-5-4/h2-8,13-14,18H,9-12,15-16H2,1H3,(H,29,30);2-6,10H,1H3,(H,11,13)(H,12,14);4H,2-3H2,1H3/t;;4-/m..1/s1
• InChIKey: SSJUOHVUPLMKSO-CDMGPDQRSA-N
• XLogP: 7.68
• TPSA: 133.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.29
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane (CID 169168962) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane is CNc1ccc(NC=O)cc1NC=O.C[C@@H]1CCO1.Cc1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)[nH]c2c1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane?

The InChIKey is SSJUOHVUPLMKSO-CDMGPDQRSA-N. The full InChI is InChI=1S/C26H26ClFN4O.C9H11N3O2.C4H8O/c1-17-5-8-23-24(13-17)30-25(29-23)15-32-11-9-18(10-12-32)22-3-2-4-26(31-22)33-16-19-6-7-20(27)14-21(19)28;1-10-8-3-2-7(11-5-13)4-9(8)12-6-14;1-4-2-3-5-4/h2-8,13-14,18H,9-12,15-16H2,1H3,(H,29,30);2-6,10H,1H3,(H,11,13)(H,12,14);4H,2-3H2,1H3/t;;4-/m..1/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane has a molecular weight of 730.29 g/mol, XLogP of 7.68, 11 rotatable bonds, 4 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]-6-methyl-1H-benzimidazole;N-[3-formamido-4-(methylamino)phenyl]formamide;(2R)-2-methyloxetane is sourced from PubChem (CID 169168962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).