tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C36H42FN7O5 — CID 156784445

About tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 156784445) has the molecular formula C36H42FN7O5 and a molecular weight of 671.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
• PubChem CID: 156784445
• Molecular Formula: C36H42FN7O5
• Molecular Weight: 671.77 g/mol
• Exact Mass: 671.32
• IUPAC Name: tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
• SMILES: COCC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(-c3cncc(F)c3)nc12
• InChI: InChI=1S/C36H42FN7O5/c1-21(20-47-8)27-19-39-44-31(27)40-30(22-15-23(37)18-38-17-22)41-32(44)42(33(45)48-35(2,3)4)24-13-14-29-26(16-24)25-11-9-10-12-28(25)43(29)34(46)49-36(5,6)7/h9-12,15,17-19,21,24H,13-14,16,20H2,1-8H3/t21?,24-/m1/s1
• InChIKey: BLMLYOAVENJNFF-MQNHUJCZSA-N
• XLogP: 7.11
• TPSA: 125.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.77
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 156784445) is tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is COCC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(-c3cncc(F)c3)nc12.

What is the InChIKey of tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

The InChIKey is BLMLYOAVENJNFF-MQNHUJCZSA-N. The full InChI is InChI=1S/C36H42FN7O5/c1-21(20-47-8)27-19-39-44-31(27)40-30(22-15-23(37)18-38-17-22)41-32(44)42(33(45)48-35(2,3)4)24-13-14-29-26(16-24)25-11-9-10-12-28(25)43(29)34(46)49-36(5,6)7/h9-12,15,17-19,21,24H,13-14,16,20H2,1-8H3/t21?,24-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?

tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 671.77 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-(5-fluoro-3-pyridinyl)-8-(1-methoxypropan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 156784445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).