butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate

C34H37F3N8O4 — CID 168890817

About butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate

butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate (PubChem CID 168890817) has the molecular formula C34H37F3N8O4 and a molecular weight of 678.72 g/mol. Its IUPAC name is butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate
• PubChem CID: 168890817
• Molecular Formula: C34H37F3N8O4
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.29
• IUPAC Name: butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate
• SMILES: CCCCOC(=O)N(C)C1CN(c2nc(C)cc(/C=C3\COc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)n2)C1
• InChI: InChI=1S/C34H37F3N8O4/c1-6-7-10-48-33(47)43(5)25-16-45(17-25)32-39-20(2)11-24(40-32)14-23-19-49-30-26(28-18-42(4)41-31(28)34(35,36)37)12-22(13-27(30)29(23)46)15-44-9-8-38-21(44)3/h8-9,11-14,18,25H,6-7,10,15-17,19H2,1-5H3/b23-14+
• InChIKey: MTHHERRYBUGYHU-OEAKJJBVSA-N
• XLogP: 5.47
• TPSA: 120.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate?

The IUPAC name of butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate (CID 168890817) is butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate.

What is the SMILES notation for butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate?

The canonical SMILES for butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate is CCCCOC(=O)N(C)C1CN(c2nc(C)cc(/C=C3\COc4c(cc(Cn5ccnc5C)cc4-c4cn(C)nc4C(F)(F)F)C3=O)n2)C1.

What is the InChIKey of butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate?

The InChIKey is MTHHERRYBUGYHU-OEAKJJBVSA-N. The full InChI is InChI=1S/C34H37F3N8O4/c1-6-7-10-48-33(47)43(5)25-16-45(17-25)32-39-20(2)11-24(40-32)14-23-19-49-30-26(28-18-42(4)41-31(28)34(35,36)37)12-22(13-27(30)29(23)46)15-44-9-8-38-21(44)3/h8-9,11-14,18,25H,6-7,10,15-17,19H2,1-5H3/b23-14+.

What are the key properties of butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate?

butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate has a molecular weight of 678.72 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-methyl-N-[1-[4-methyl-6-[(E)-[6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxochromen-3-ylidene]methyl]pyrimidin-2-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 168890817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).