tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C31H40N6O5S — CID 135376800

IUPACtert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(S(C)=O)nc12
InChIInChI=1S/C31H40N6O5S/c1-18(2)22-17-32-37-25(22)33-26(43(9)40)34-27(37)35(28(38)41-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)42-31(6,7)8/h10-13,17-19H,14-16H2,1-9H3/t19-,43?/m1/s1
InChIKeyFEIAUKRPNCFTBO-VDNURWBESA-N
MW608.77 g/mol
LogP6.02
Rot. Bonds4

About tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 135376800) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
PubChem CID135376800
Molecular FormulaC31H40N6O5S
Molecular Weight608.77 g/mol
Exact Mass608.28
IUPAC Nametert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(S(C)=O)nc12
InChIInChI=1S/C31H40N6O5S/c1-18(2)22-17-32-37-25(22)33-26(43(9)40)34-27(37)35(28(38)41-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)42-31(6,7)8/h10-13,17-19H,14-16H2,1-9H3/t19-,43?/m1/s1
InChIKeyFEIAUKRPNCFTBO-VDNURWBESA-N
XLogP6.02
TPSA120.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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US11312712, Example 12
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tert-butyl N-[4-[3-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-2-pyridinyl]-N-propan-2-ylcarbamate
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(3R)-3-[[2-(3-fluorophenyl)-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 135376800) is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(S(C)=O)nc12.
What is the InChIKey of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The InChIKey is FEIAUKRPNCFTBO-VDNURWBESA-N. The full InChI is InChI=1S/C31H40N6O5S/c1-18(2)22-17-32-37-25(22)33-26(43(9)40)34-27(37)35(28(38)41-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)42-31(6,7)8/h10-13,17-19H,14-16H2,1-9H3/t19-,43?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 608.77 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 135376800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).