tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C41H49FN8O6 — CID 156784420

IUPACtert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2nc(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)n3nccc3n2)cc1F
InChIInChI=1S/C41H49FN8O6/c1-39(2,3)54-36(51)47-20-12-15-31(47)33-28(42)21-24(23-43-33)34-45-32-18-19-44-50(32)35(46-34)48(37(52)55-40(4,5)6)25-16-17-30-27(22-25)26-13-10-11-14-29(26)49(30)38(53)56-41(7,8)9/h10-11,13-14,18-19,21,23,25,31H,12,15-17,20,22H2,1-9H3/t25-,31+/m1/s1
InChIKeyVLHSBFGGAYQVEY-NJHZRGNWSA-N
MW768.89 g/mol
LogP8.43
Rot. Bonds4

About tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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 156784420) has the molecular formula C41H49FN8O6 and a molecular weight of 768.89 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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 Nametert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
PubChem CID156784420
Molecular FormulaC41H49FN8O6
Molecular Weight768.89 g/mol
Exact Mass768.38
IUPAC Nametert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2nc(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)n3nccc3n2)cc1F
InChIInChI=1S/C41H49FN8O6/c1-39(2,3)54-36(51)47-20-12-15-31(47)33-28(42)21-24(23-43-33)34-45-32-18-19-44-50(32)35(46-34)48(37(52)55-40(4,5)6)25-16-17-30-27(22-25)26-13-10-11-14-29(26)49(30)38(53)56-41(7,8)9/h10-11,13-14,18-19,21,23,25,31H,12,15-17,20,22H2,1-9H3/t25-,31+/m1/s1
InChIKeyVLHSBFGGAYQVEY-NJHZRGNWSA-N
XLogP8.43
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.89
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate with MolForge

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Related Compounds

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
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfanyl-8-prop-1-en-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 140944669
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-propan-2-yl-5-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 140944791
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl 2-(1-aminoindol-2-yl)piperidine-1-carboxylate
CID 118037468
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
21-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-15-oxo-6,16-diazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7,9,11,19,21-heptaene-17-carboxylic acid
CID 123315414
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CID 126492165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 156784420) is tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2nc(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)n3nccc3n2)cc1F.
What is the InChIKey of tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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 VLHSBFGGAYQVEY-NJHZRGNWSA-N. The full InChI is InChI=1S/C41H49FN8O6/c1-39(2,3)54-36(51)47-20-12-15-31(47)33-28(42)21-24(23-43-33)34-45-32-18-19-44-50(32)35(46-34)48(37(52)55-40(4,5)6)25-16-17-30-27(22-25)26-13-10-11-14-29(26)49(30)38(53)56-41(7,8)9/h10-11,13-14,18-19,21,23,25,31H,12,15-17,20,22H2,1-9H3/t25-,31+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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 768.89 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-[5-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-pyridinyl]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 156784420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).