methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C30H31ClFN5O4 — CID 152711844

About methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 152711844) has the molecular formula C30H31ClFN5O4 and a molecular weight of 580.06 g/mol. Its IUPAC name is methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 152711844
• Molecular Formula: C30H31ClFN5O4
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.20
• IUPAC Name: methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(C2CC23CCN(c2ccnc(OCc4ccc(Cl)cc4F)n2)CC3)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C30H31ClFN5O4/c1-39-14-13-37-25-15-19(28(38)40-2)4-6-24(25)34-27(37)22-17-30(22)8-11-36(12-9-30)26-7-10-33-29(35-26)41-18-20-3-5-21(31)16-23(20)32/h3-7,10,15-16,22H,8-9,11-14,17-18H2,1-2H3
• InChIKey: ZTTQAGYUQYBFNP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 91.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 152711844) is methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(C2CC23CCN(c2ccnc(OCc4ccc(Cl)cc4F)n2)CC3)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is ZTTQAGYUQYBFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4/c1-39-14-13-37-25-15-19(28(38)40-2)4-6-24(25)34-27(37)22-17-30(22)8-11-36(12-9-30)26-7-10-33-29(35-26)41-18-20-3-5-21(31)16-23(20)32/h3-7,10,15-16,22H,8-9,11-14,17-18H2,1-2H3.

What are the key properties of methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 580.06 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 152711844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).