4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile

C30H27F3N8O2 — CID 146330519

About 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile

4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile (PubChem CID 146330519) has the molecular formula C30H27F3N8O2 and a molecular weight of 588.59 g/mol. Its IUPAC name is 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile
• PubChem CID: 146330519
• Molecular Formula: C30H27F3N8O2
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.22
• IUPAC Name: 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OCc4cccc(C(F)(F)F)n4)nc(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1
• InChI: InChI=1S/C30H27F3N8O2/c1-4-23(42)41-16-29(17-41)10-11-40(15-29)27-21(12-34)25(24-18(2)8-9-19-13-35-39(3)26(19)24)37-28(38-27)43-14-20-6-5-7-22(36-20)30(31,32)33/h4-9,13H,1,10-11,14-17H2,2-3H3
• InChIKey: VNHPZTZGLYFZDK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 113.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile (CID 146330519) is 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc(OCc4cccc(C(F)(F)F)n4)nc(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1.

What is the InChIKey of 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile?

The InChIKey is VNHPZTZGLYFZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O2/c1-4-23(42)41-16-29(17-41)10-11-40(15-29)27-21(12-34)25(24-18(2)8-9-19-13-35-39(3)26(19)24)37-28(38-27)43-14-20-6-5-7-22(36-20)30(31,32)33/h4-9,13H,1,10-11,14-17H2,2-3H3.

What are the key properties of 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile?

4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile has a molecular weight of 588.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 146330519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).