tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate

C33H35FN8O5 — CID 143065805

About tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate

tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate (PubChem CID 143065805) has the molecular formula C33H35FN8O5 and a molecular weight of 642.69 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
• PubChem CID: 143065805
• Molecular Formula: C33H35FN8O5
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.27
• IUPAC Name: tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
• SMILES: Cc1c(NC(=O)OC2CC23COCCN3C(=O)OC(C)(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
• InChI: InChI=1S/C33H35FN8O5/c1-20-25(39-30(43)46-27-14-33(27)18-45-11-10-40(33)31(44)47-32(2,3)4)17-42-28(20)29(35-19-37-42)38-24-8-9-26-22(13-24)15-36-41(26)16-21-6-5-7-23(34)12-21/h5-9,12-13,15,17,19,27H,10-11,14,16,18H2,1-4H3,(H,39,43)(H,35,37,38)
• InChIKey: FSXFMEKNKOTQAW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 137.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate (CID 143065805) is tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate is Cc1c(NC(=O)OC2CC23COCCN3C(=O)OC(C)(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.

What is the InChIKey of tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?

The InChIKey is FSXFMEKNKOTQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O5/c1-20-25(39-30(43)46-27-14-33(27)18-45-11-10-40(33)31(44)47-32(2,3)4)17-42-28(20)29(35-19-37-42)38-24-8-9-26-22(13-24)15-36-41(26)16-21-6-5-7-23(34)12-21/h5-9,12-13,15,17,19,27H,10-11,14,16,18H2,1-4H3,(H,39,43)(H,35,37,38).

What are the key properties of tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?

tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate has a molecular weight of 642.69 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 143065805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).